material

ZrAs

ID:

mp-1682

DOI:

10.17188/1192188


Tags: Zirconium arsenide (1/1) Zirconium(III) 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
-1.142 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
6.65 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 38.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 114.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 38.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 114.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 38.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 318.9
BN (mp-984) <1 0 1> <0 0 1> 0.015 140.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.020 204.1
Mg (mp-153) <0 0 1> <0 0 1> 0.031 114.8
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.035 154.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.041 114.8
Ag (mp-124) <1 1 1> <0 0 1> 0.042 89.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.045 267.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.052 51.0
BN (mp-984) <1 1 0> <1 0 0> 0.053 99.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.059 199.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.059 102.1
C (mp-66) <1 1 1> <0 0 1> 0.062 89.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.079 89.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.084 242.4
Ge (mp-32) <1 0 0> <0 0 1> 0.087 267.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.094 140.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.094 12.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.109 249.6
AlN (mp-661) <1 0 1> <0 0 1> 0.116 306.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.121 149.8
AlN (mp-661) <1 0 0> <0 0 1> 0.122 344.5
Au (mp-81) <1 1 1> <0 0 1> 0.126 89.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.139 204.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.139 318.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.142 331.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.146 172.9
TePb (mp-19717) <1 0 0> <1 1 0> 0.148 86.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.150 87.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.161 267.9
InP (mp-20351) <1 1 1> <0 0 1> 0.164 242.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.165 318.9
GaN (mp-804) <0 0 1> <0 0 1> 0.168 114.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.175 51.0
Cu (mp-30) <1 1 1> <0 0 1> 0.175 89.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.183 165.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.184 89.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.186 318.9
Si (mp-149) <1 1 1> <0 0 1> 0.186 51.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.196 204.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.199 199.7
Mg (mp-153) <1 1 0> <1 0 1> 0.202 257.6
C (mp-48) <1 0 1> <0 0 1> 0.202 242.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.214 318.9
GaN (mp-804) <1 0 0> <0 0 1> 0.217 267.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 82 90 0 0 0
82 172 90 0 0 0
90 90 198 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.6 -2.7 0 0 0
-2.6 8.5 -2.7 0 0 0
-2.7 -2.7 7.5 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 22.1
Shear Modulus GV
71 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: As Zr_sv
Final Energy/Atom
-7.7457 eV
Corrected Energy
-61.9659 eV
-61.9659 eV = -61.9659 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611618
  • 20291

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)