material

ZrAs2

ID:

mp-27606

DOI:

10.17188/1201812


Tags: Zirconium arsenide (1/2)

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
-0.840 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
6.84 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.017 214.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.018 251.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.022 179.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.022 214.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.025 214.5
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.026 271.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.036 271.4
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.036 127.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.061 143.0
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.067 272.9
CdS (mp-672) <1 0 1> <0 0 1> 0.077 230.3
CdS (mp-672) <1 0 0> <1 0 1> 0.085 203.5
Mg (mp-153) <1 1 1> <0 1 0> 0.089 272.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.089 179.1
ZnO (mp-2133) <1 1 1> <0 1 1> 0.089 127.9
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.099 227.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.101 271.4
Au (mp-81) <1 1 0> <1 0 1> 0.136 271.4
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.139 255.9
C (mp-48) <0 0 1> <0 0 1> 0.148 204.7
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.164 341.2
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.172 307.0
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.173 341.2
Ag (mp-124) <1 1 0> <1 0 1> 0.176 271.4
C (mp-48) <1 0 1> <0 1 1> 0.176 255.9
Si (mp-149) <1 1 0> <1 1 0> 0.184 214.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.195 214.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.199 136.5
InAs (mp-20305) <1 0 0> <0 1 0> 0.202 341.2
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.205 127.9
C (mp-66) <1 0 0> <0 1 1> 0.206 127.9
InP (mp-20351) <1 0 0> <0 1 1> 0.206 213.2
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.217 127.9
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.219 341.2
AlN (mp-661) <0 0 1> <1 0 0> 0.221 188.5
BN (mp-984) <0 0 1> <0 1 0> 0.232 204.7
Mg (mp-153) <1 0 1> <0 1 0> 0.234 204.7
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.237 127.9
Au (mp-81) <1 1 1> <0 0 1> 0.248 332.7
TePb (mp-19717) <1 0 0> <0 1 0> 0.253 170.6
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.254 127.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.272 135.7
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.283 281.5
Ag (mp-124) <1 1 1> <0 0 1> 0.294 332.7
ZnO (mp-2133) <1 1 0> <0 1 1> 0.294 298.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.299 188.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.300 188.5
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.314 170.6
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.325 127.9
NaCl (mp-22862) <1 0 0> <0 1 1> 0.330 127.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 60 74 0 0 0
60 209 63 0 0 0
74 63 188 0 0 0
0 0 0 59 0 0
0 0 0 0 95 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.2 -2 0 0 0
-1.2 5.5 -1.4 0 0 0
-2 -1.4 6.6 0 0 0
0 0 0 16.9 0 0
0 0 0 0 10.6 0
0 0 0 0 0 14.1
Shear Modulus GV
72 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Zr_sv As
Final Energy/Atom
-6.7955 eV
Corrected Energy
-81.5458 eV
-81.5458 eV = -81.5458 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 168665
  • 20292

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)