material

Zr2NiAs2

ID:

mp-8786

DOI:

10.17188/1312711


Tags: Zirconium nickel arsenide (2/1/2)

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
-1.013 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
7.30 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 94.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.001 108.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 121.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.007 156.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.011 312.0
Ni (mp-23) <1 1 1> <0 0 1> 0.013 256.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 94.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.021 260.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.028 260.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.029 208.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.031 273.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.040 94.6
AlN (mp-661) <0 0 1> <0 0 1> 0.043 162.1
C (mp-48) <0 0 1> <0 0 1> 0.063 162.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.080 283.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.083 156.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.086 312.0
Al (mp-134) <1 1 1> <0 0 1> 0.086 256.7
CdS (mp-672) <1 0 0> <0 0 1> 0.087 256.7
CdSe (mp-2691) <1 0 0> <1 0 1> 0.095 268.6
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.095 268.6
InAs (mp-20305) <1 0 0> <1 0 1> 0.104 268.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.112 175.6
GaSb (mp-1156) <1 0 0> <1 0 1> 0.114 268.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.130 283.7
Te2W (mp-22693) <0 1 1> <0 0 1> 0.133 175.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.134 270.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.135 337.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.138 214.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.141 162.1
PbSe (mp-2201) <1 0 0> <1 0 1> 0.148 268.6
Cu (mp-30) <1 1 0> <1 0 0> 0.151 312.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.155 214.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.167 214.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.168 260.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.170 312.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.174 256.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.184 270.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.189 202.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.191 162.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.200 260.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.201 270.2
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.204 214.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.205 214.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.207 208.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.219 214.9
InP (mp-20351) <1 1 0> <0 0 1> 0.233 202.7
GaP (mp-2490) <1 0 0> <1 0 1> 0.239 214.9
GaN (mp-804) <1 1 1> <1 0 1> 0.239 214.9
C (mp-48) <1 0 0> <1 0 1> 0.260 214.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 112 101 -0 0 0
112 240 101 -0 0 0
101 101 166 0 0 0
-0 -0 0 89 0 -0
-0 -0 0 0 89 -0
0 0 0 -0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.7 -2.6 0 0 0
-1.7 6.1 -2.6 0 0 0
-2.6 -2.6 9.2 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 15.7
Shear Modulus GV
70 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv As Zr_sv
Final Energy/Atom
-7.4516 eV
Corrected Energy
-74.5158 eV
-74.5158 eV = -74.5158 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68141

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)