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Structure info
Layer group pman
Layer group number 42
Structure origin original03-18
COD id of parent bulk structure COD 9013006
Stability
Energy above convex hull [eV/atom] 0.042
Heat of formation [eV/atom] 0.042
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.835
Band gap (HSE06) [eV] 1.324
Band gap (G₀W₀) [eV] 1.797
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.684 0.000 0.000 Yes
2 0.000 4.776 0.000 Yes
3 0.000 0.000 17.420 No
Lengths [Å] 3.684 4.776 17.420
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 42
Layer group pman
Space group number (bulk in AA-stacking) 53
Space group (bulk in AA-stacking) Pmna
Point group mmm
Inversion symmetry Yes
Structure data
Formula As4
Stoichiometry A
Number of atoms 4
Unit cell area [Å2] 17.592
Thickness [Å] 2.399

As4 (4As-1)
Heat of formation [eV/atom] 0.04
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
As2 (2As-1) 0.01 eV/atom
As4, (4As-1) 0.04 eV/atom
Bulk crystals from OQMD123
As2 0.00 eV/atom

A/4As/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -1.79 -3.46 0.00
X -0.01 -0.76 0.00
S 0.21 2.03 0.00
Y -4.56 -6.01 0.00
kVBM -2.65 -8.29 0.00
xx yy xy
Band gap [eV] 6.53 8.78 -0.00
DCB [eV] xx yy xy
Γ 3.88 0.49 0.00
X 1.87 -2.56 0.00
S -1.28 -4.83 0.00
Y -9.22 -3.69 0.00
kCBM 3.88 0.49 0.00

Cij (N/m) xx yy xy
xx 64.93 18.83 0.00
yy 18.71 16.99 0.00
xy 0.00 0.00 33.86
Stiffness tensor eigenvalues
Eigenvalue 0 10.51 N/m
Eigenvalue 1 33.86 N/m
Eigenvalue 2 71.41 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 1.324
Direct band gap (HSE06) [eV] 1.420
Valence band maximum wrt. vacuum level (HSE06) [eV] -1.846
Conduction band minimum vs. vacuum (HSE06) [eV] -0.522

Details
Band gap (G₀W₀) [eV] 1.797
Direct band gap (G₀W₀) [eV] 1.837
Valence band maximum wrt. vacuum level (G₀W₀) [eV] -2.341
Conduction band minimum vs. vacuum (G₀W₀) [eV] -0.544

VBM
Property (VBM) Value
Min eff. mass 0.10 m0
Max eff. mass 0.34 m0
DOS eff. mass 0.18 m0
Crystal coordinates [0.000, 0.368]
Warping parameter -0.000
Barrier height > 119.1 meV
Distance to barrier > 0.0173 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.21 m0
Max eff. mass 1.19 m0
DOS eff. mass 0.50 m0
Crystal coordinates [0.000, 0.000]
Warping parameter 0.003
Barrier height > 35.8 meV
Distance to barrier > 0.017 Å-1

ZAsij ux uy uz
Px 0.00 0.00 -0.00
Py 0.00 0.00 -0.41
Pz -0.00 -0.05 -0.00
ZAsij ux uy uz
Px 0.00 -0.00 -0.00
Py -0.00 0.00 0.41
Pz 0.00 0.05 -0.00
ZAsij ux uy uz
Px 0.00 0.00 0.00
Py 0.00 0.00 -0.41
Pz -0.00 -0.05 -0.00
ZAsij ux uy uz
Px 0.00 0.00 0.00
Py -0.00 0.00 0.41
Pz 0.00 0.05 -0.00

Atom No. Chemical symbol Charges [|e|]
0 As -0.00
1 As 0.00
2 As -0.00
3 As 0.00

A/4As/1/rpa-pol-x.png A/4As/1/rpa-pol-z.png
A/4As/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 6.357
Interband polarizability (y) [Å] 7.486
Interband polarizability (z) [Å] 0.378
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

A/4As/1/ir-pol-x.png A/4As/1/ir-pol-z.png
A/4As/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.00
Phonons only (y) 0.70
Phonons only (z) 0.00
Total (phonons + electrons) (x) 6.36
Total (phonons + electrons) (y) 8.19
Total (phonons + electrons) (z) 0.38

A/4As/1/absx.png
Exciton binding energy (BSE) [eV] 0.57
A/4As/1/absz.png

Miscellaneous details
Unique ID 4As-1
Number of atoms 4
Number of species 1
Formula As4
Reduced formula As
Stoichiometry A
Unit cell area [Å2] 17.592
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/A/As/As4-ff6eb167410f
Old uid As4-ff6eb167410f
Space group (bulk in AA-stacking) Pmna
Space group number (bulk in AA-stacking) 53
Point group mmm
Inversion symmetry Yes
Layer group number 42
Layer group pman
2D Bravais type Rectangular (op)
Thickness [Å] 2.399
Structure origin original03-18
Band gap [eV] 0.835
gap_dir 0.886
gap_dir_nosoc 0.913
Vacuum level [eV] 3.103
Fermi level [eV] -1.145
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.324
Direct band gap (HSE06) [eV] 1.420
Miscellaneous details
Valence band maximum wrt. vacuum level (HSE06) [eV] -1.846
Conduction band minimum vs. vacuum (HSE06) [eV] -0.522
Band gap (G₀W₀) [eV] 1.797
Direct band gap (G₀W₀) [eV] 1.837
Valence band maximum wrt. vacuum level (G₀W₀) [eV] -2.341
Conduction band minimum vs. vacuum (G₀W₀) [eV] -0.544
E_B 0.566
Interband polarizability (x) [Å] 6.357
Interband polarizability (y) [Å] 7.486
Interband polarizability (z) [Å] 0.378
Static polarizability (phonons) (x) [Å] 0.000
Static polarizability (phonons + electrons) (x) [Å] 6.357
Static polarizability (phonons) (y) [Å] 0.700
Static polarizability (phonons + electrons) (y) [Å] 8.185
Static polarizability (phonons) (z) [Å] 0.000
Static polarizability (phonons + electrons) (z) [Å] 0.378
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -18.485
COD id of parent bulk structure COD 9013006
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.042
Heat of formation [eV/atom] 0.042