material

BAs

ID:

mp-10044

DOI:

10.17188/1185076


Tags: Arsenic boride Boron arsenide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.019 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.080 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.09 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
B6As + As
Band Gap
1.202 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 209.0
AlN (mp-661) <0 0 1> <1 1 1> 0.001 160.9
Au (mp-81) <1 1 0> <1 1 0> 0.001 98.5
Au (mp-81) <1 1 1> <1 1 1> 0.001 120.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 116.1
GaN (mp-804) <1 1 0> <1 1 0> 0.003 262.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.005 262.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 209.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.019 262.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.023 120.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.024 160.9
Ag (mp-124) <1 1 0> <1 1 0> 0.029 98.5
Ag (mp-124) <1 1 1> <1 1 1> 0.030 120.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.030 281.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.031 131.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.039 278.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.040 295.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.043 281.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.044 278.7
C (mp-66) <1 1 0> <1 1 0> 0.056 197.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.065 120.7
C (mp-66) <1 0 0> <1 0 0> 0.066 116.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.066 295.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.077 209.0
C (mp-48) <0 0 1> <1 0 0> 0.091 185.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.095 229.9
CdS (mp-672) <1 1 0> <1 1 0> 0.110 98.5
Cu (mp-30) <1 0 0> <1 0 0> 0.130 116.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.131 278.7
CdS (mp-672) <1 1 1> <1 0 0> 0.134 209.0
Te2W (mp-22693) <1 1 1> <1 1 0> 0.135 229.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.146 232.3
Al (mp-134) <1 0 0> <1 0 0> 0.148 209.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.152 209.0
Cu (mp-30) <1 1 1> <1 1 1> 0.163 160.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.184 116.1
Mg (mp-153) <0 0 1> <1 1 0> 0.210 131.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.210 185.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.220 278.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.224 162.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.228 131.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.234 160.9
GaN (mp-804) <1 0 1> <1 1 1> 0.234 281.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.243 262.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.251 131.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.251 131.4
InP (mp-20351) <1 1 0> <1 1 0> 0.257 98.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.280 281.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.301 209.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.305 116.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 62 62 0 0 0
62 259 62 0 0 0
62 62 259 0 0 0
0 0 0 144 0 0
0 0 0 0 144 0
0 0 0 0 0 144
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.8 -0.8 0 0 0
-0.8 4.3 -0.8 0 0 0
-0.8 -0.8 4.3 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 6.9
Shear Modulus GV
126 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
124 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.13

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.04811 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.04811 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.04811
Piezoelectric Modulus ‖eijmax
0.02777 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: B As
Final Energy/Atom
-5.6873 eV
Corrected Energy
-11.3746 eV
-11.3746 eV = -11.3746 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 181292
  • 43871

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)