material

Zr6CoAs2

ID:

mp-29135

DOI:

10.17188/1203268


Tags: Zirconium cobalt arsenide (6/1/2)

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
-0.729 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
7.12 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 197.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 197.1
C (mp-48) <0 0 1> <0 0 1> 0.001 147.8
BN (mp-984) <0 0 1> <0 0 1> 0.002 49.3
C (mp-66) <1 0 0> <1 1 0> 0.011 140.3
Al (mp-134) <1 1 1> <0 0 1> 0.012 197.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.029 243.1
C (mp-66) <1 1 0> <1 0 0> 0.031 54.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.038 270.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.044 108.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.050 197.1
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.057 233.9
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.062 337.1
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.063 337.1
Ag (mp-124) <1 0 0> <1 0 1> 0.065 224.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.066 197.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.066 162.0
Ni (mp-23) <1 1 1> <0 0 1> 0.081 147.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.083 197.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.087 233.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.092 189.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.096 351.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.097 243.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.097 187.1
C (mp-66) <1 1 1> <0 0 1> 0.103 197.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.105 233.9
Au (mp-81) <1 0 0> <1 0 1> 0.106 224.7
TiO2 (mp-390) <1 1 1> <1 1 1> 0.107 271.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.113 147.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.129 327.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.142 243.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.142 140.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.151 81.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.168 351.1
InP (mp-20351) <1 0 0> <1 0 1> 0.170 280.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.171 135.0
GaSe (mp-1943) <1 1 0> <1 1 0> 0.171 233.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.180 147.8
InP (mp-20351) <1 1 0> <1 0 0> 0.183 297.1
BN (mp-984) <1 0 1> <1 0 1> 0.215 337.1
SiC (mp-11714) <1 1 1> <1 1 1> 0.219 271.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.243 324.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.261 140.3
GaN (mp-804) <1 0 1> <0 0 1> 0.275 246.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.281 297.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.282 197.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.286 216.1
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.306 243.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.324 54.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.328 140.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 81 87 0 0 0
81 210 87 0 0 0
87 87 192 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.5 -2.1 0 0 0
-1.5 6.2 -2.1 0 0 0
-2.1 -2.1 7.1 0 0 0
0 0 0 12.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 15.5
Shear Modulus GV
68 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Co As Zr_sv
Final Energy/Atom
-8.2536 eV
Corrected Energy
-74.2820 eV
-74.2820 eV = -74.2820 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83932

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)