material

ZrAs

ID:

mp-10054

DOI:

10.17188/1185085


Tags: Zirconium arsenide (1/1)

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
-1.075 eV

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

Energy Above Hull / Atom
0.067 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
6.70 g/cm3

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

Decomposes To
ZrAs
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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 150.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 208.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.013 210.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.013 90.1
Si (mp-149) <1 1 1> <1 1 1> 0.017 52.0
Al (mp-134) <1 1 0> <1 1 0> 0.018 254.9
Si (mp-149) <1 1 0> <1 1 0> 0.018 42.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.021 52.0
Si (mp-149) <1 0 0> <1 0 0> 0.021 30.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.022 42.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.026 30.0
GaN (mp-804) <1 0 0> <1 0 0> 0.034 270.4
C (mp-66) <1 1 1> <1 1 1> 0.047 156.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.053 42.5
C (mp-48) <0 0 1> <1 0 0> 0.054 210.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.056 240.3
Ag (mp-124) <1 1 1> <1 1 1> 0.056 208.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.062 156.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.063 254.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.069 52.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.073 42.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.086 30.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.088 127.5
C (mp-66) <1 1 0> <1 1 0> 0.089 339.9
Mg (mp-153) <0 0 1> <1 0 0> 0.089 210.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.101 127.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.101 127.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.109 52.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.133 52.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.141 42.5
Au (mp-81) <1 1 1> <1 1 1> 0.149 208.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.156 270.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.162 240.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.165 30.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.172 208.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.182 170.0
Cu (mp-30) <1 1 1> <1 1 1> 0.203 156.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.203 208.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.225 127.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.236 330.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.240 270.4
Mg (mp-153) <1 1 1> <1 1 0> 0.244 297.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.246 254.9
C (mp-66) <1 0 0> <1 1 0> 0.249 339.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.266 254.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.275 85.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.304 150.2
Ge (mp-32) <1 0 0> <1 0 0> 0.308 270.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.310 150.2
AlN (mp-661) <1 0 1> <1 1 0> 0.331 212.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 32 32 0 0 0
32 284 32 0 0 0
32 32 284 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.4 -0.4 0 0 0
-0.4 3.6 -0.4 0 0 0
-0.4 -0.4 3.6 0 0 0
0 0 0 29.9 0 0
0 0 0 0 29.9 0
0 0 0 0 0 29.9
Shear Modulus GV
70 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
2.42
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: As Zr_sv
Final Energy/Atom
-7.6787 eV
Corrected Energy
-15.3575 eV
-15.3575 eV = -15.3575 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44092

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)