material

As

ID:

mp-11

DOI:

10.17188/1187509


Tags: Arsenic - A7 Arsenic Arsenic - alpha

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
0.000 eV

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

Energy Above Hull / Atom
0.000 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
5.54 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 114.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.004 165.0
C (mp-66) <1 1 1> <0 0 1> 0.007 88.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.007 317.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 114.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 114.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 88.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.014 241.1
GaSe (mp-1943) <1 0 0> <0 0 1> 0.014 203.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.016 162.6
BN (mp-984) <0 0 1> <0 0 1> 0.016 38.1
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.016 127.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.017 12.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.019 241.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.030 38.1
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.030 211.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.031 38.1
GaTe (mp-542812) <1 0 1> <1 0 1> 0.032 298.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.033 101.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.033 266.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.035 203.0
Mg (mp-153) <1 0 0> <1 0 0> 0.036 203.2
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.036 212.9
Ge (mp-32) <1 0 0> <0 0 1> 0.037 266.5
GaSb (mp-1156) <1 1 0> <1 0 0> 0.042 162.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.043 162.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.045 162.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.046 284.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.052 162.6
BN (mp-984) <1 0 1> <0 0 1> 0.052 139.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.055 121.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.055 70.4
ZnO (mp-2133) <1 1 1> <1 0 1> 0.056 127.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.057 127.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.060 203.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.062 203.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.063 266.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.064 81.3
C (mp-66) <1 1 0> <1 0 0> 0.068 162.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.069 177.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.069 121.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.073 127.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.074 284.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.080 121.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.083 162.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.086 203.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.090 121.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.090 203.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.091 266.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.091 162.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 0.10, 0.01 0.67
(2241) 0.42, 0.03 0.33
(2132) 0.48, 0.03 0.00
(2131) 0.48, 0.03 0.00
(1121) 0.52, 0.03 0.00
(2021) 0.53, 0.03 0.00
(2130) 0.54, 0.03 0.00
(1011) 0.55, 0.03 0.00
(2112) 0.57, 0.04 0.00
(1012) 0.58, 0.04 0.00
(1120) 0.60, 0.04 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.20, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 40 25 -20 0 0
40 127 25 20 0 0
25 25 30 0 0 0
-20 20 0 32 0 0
0 0 0 0 32 -20
-0 0 0 0 -20 44
Compliance Tensor Sij (10-12Pa-1)
12 -4.1 -6.6 10.1 0 0
-4.1 12 -6.6 -10.1 0 0
-6.6 -6.6 44.9 0 0 0
10.1 -10.1 0 44 0 0
0 0 0 0 44 20.3
0 0 0 0 20.3 32.2
Shear Modulus GV
35 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
3.89
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: As
Final Energy/Atom
-4.6581 eV
Corrected Energy
-9.3161 eV
-9.3161 eV = -9.3161 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53794
  • 16516
  • 16517
  • 16518
  • 609831
  • 158473
  • 162835
  • 162837
  • 162838
  • 162839

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)