material

TbAs

ID:

mp-2640

DOI:

10.17188/1201166


Tags: Terbium arsenide (1/1) Terbium 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
-1.539 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
7.74 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 59.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 274.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 308.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 308.4
Mg (mp-153) <0 0 1> <1 1 1> 0.002 237.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 137.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.005 237.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.005 237.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.006 178.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.009 308.4
WS2 (mp-224) <1 1 1> <1 1 1> 0.011 237.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.017 274.1
C (mp-66) <1 1 0> <1 1 0> 0.023 145.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.027 308.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.035 171.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.037 274.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.042 308.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.046 171.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.046 137.1
Mg (mp-153) <1 1 1> <1 0 0> 0.046 274.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.046 274.1
Cu (mp-30) <1 0 0> <1 0 0> 0.048 171.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.048 308.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.062 145.4
BN (mp-984) <0 0 1> <1 1 0> 0.063 290.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.063 308.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.064 145.4
GaTe (mp-542812) <1 0 0> <1 1 1> 0.065 178.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.066 308.4
Ag (mp-124) <1 1 1> <1 0 0> 0.066 239.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.077 290.8
Ag (mp-124) <1 1 0> <1 1 0> 0.078 48.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.079 308.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.080 59.4
GaN (mp-804) <1 1 1> <1 0 0> 0.084 274.1
Ag (mp-124) <1 0 0> <1 0 0> 0.086 34.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.087 171.3
Au (mp-81) <1 1 1> <1 0 0> 0.089 239.9
WS2 (mp-224) <1 1 0> <1 1 1> 0.094 237.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.098 296.8
GaN (mp-804) <1 0 0> <1 1 0> 0.104 339.2
Al (mp-134) <1 0 0> <1 0 0> 0.109 274.1
Ni (mp-23) <1 1 0> <1 1 0> 0.112 193.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.146 274.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.146 178.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.150 290.8
Au (mp-81) <1 1 0> <1 1 0> 0.176 48.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.192 96.9
Au (mp-81) <1 0 0> <1 0 0> 0.196 34.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.197 339.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 24 24 0 0 0
24 183 24 0 0 0
24 24 183 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.6 -0.6 0 0 0
-0.6 5.6 -0.6 0 0 0
-0.6 -0.6 5.6 0 0 0
0 0 0 26.2 0 0
0 0 0 0 26.2 0
0 0 0 0 0 26.2
Shear Modulus GV
55 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: As Tb_3
Final Energy/Atom
-6.1813 eV
Corrected Energy
-12.3626 eV
-12.3626 eV = -12.3626 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611464
  • 43601
  • 611462
  • 44070
  • 611463

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)