material

ZnCuAs

ID:

mp-676828

DOI:

10.17188/1283178


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
Non-magnetic
Formation Energy / Atom
-0.017 eV

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

Energy Above Hull / Atom
0.088 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
6.51 g/cm3

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

Decomposes To
Cu + Zn8Cu5 + ZnAs2
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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaTe (mp-542812) <1 0 1> <0 0 1> 0.001 98.4
Cu (mp-30) <1 0 0> <1 1 0> 0.004 183.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.006 183.6
InP (mp-20351) <1 1 1> <0 1 0> 0.010 245.6
CdS (mp-672) <0 0 1> <1 1 0> 0.015 61.2
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.015 300.0
Au (mp-81) <1 1 0> <0 0 1> 0.015 24.6
Cu (mp-30) <1 1 0> <0 0 1> 0.019 73.8
Ag (mp-124) <1 1 0> <0 0 1> 0.021 24.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.023 270.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.027 61.2
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.032 280.7
CdS (mp-672) <1 1 0> <1 1 1> 0.035 197.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.035 221.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.036 306.0
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.039 140.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.044 221.5
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.047 315.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.048 221.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.048 306.0
CdTe (mp-406) <1 0 0> <0 1 0> 0.051 175.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.052 183.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 1> 0.053 214.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.053 221.5
InSb (mp-20012) <1 0 0> <0 1 0> 0.055 175.4
BN (mp-984) <1 0 1> <0 0 1> 0.056 344.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.058 280.7
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.062 175.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.065 221.5
Te2W (mp-22693) <1 1 0> <0 0 1> 0.068 221.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.069 55.9
Au (mp-81) <1 0 0> <0 1 0> 0.071 35.1
TiO2 (mp-390) <1 0 1> <1 1 1> 0.073 197.9
GaN (mp-804) <0 0 1> <1 1 0> 0.079 244.8
CdSe (mp-2691) <1 1 0> <0 0 1> 0.084 221.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.092 196.9
CdS (mp-672) <1 0 0> <0 1 1> 0.094 85.7
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.096 300.0
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.100 306.0
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.101 257.1
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.104 175.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.104 98.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.106 306.0
BN (mp-984) <0 0 1> <0 0 1> 0.107 221.5
ZnO (mp-2133) <1 1 1> <0 1 0> 0.107 280.7
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.108 306.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.115 123.0
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.115 280.7
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.117 175.4
Ag (mp-124) <1 0 0> <0 1 0> 0.118 35.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 73 63 0 0 0
73 87 52 0 0 0
63 52 120 0 0 0
0 0 0 35 0 0
0 0 0 0 16 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
25.2 -18 -5.4 0 0 0
-18 28.5 -3 0 0 0
-5.4 -3 12.5 0 0 0
0 0 0 28.4 0 0
0 0 0 0 60.9 0
0 0 0 0 0 28
Shear Modulus GV
26 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Zn Cu_pv As
Final Energy/Atom
-3.3597 eV
Corrected Energy
-40.3167 eV
-40.3167 eV = -40.3167 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)