material

U

ID:

mp-1008669

DOI:

10.17188/1325096


Material Details

Final Magnetic Moment
1.046 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.379 eV

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

Energy Above Hull / Atom
0.379 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
18.03 g/cm3

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

Decomposes To
U
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiO2 (mp-6930) <1 1 1> <1 0 0> -0.636 157.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> -0.496 118.4
BN (mp-984) <0 0 1> <1 0 0> -0.495 98.7
ZnO (mp-2133) <0 0 1> <1 0 0> -0.494 197.3
InAs (mp-20305) <1 1 1> <1 0 0> -0.478 197.3
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.469 197.3
Ni (mp-23) <1 1 1> <1 0 0> -0.461 296.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> -0.460 118.4
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.382 334.9
CdSe (mp-2691) <1 1 1> <1 0 0> -0.340 197.3
GaSb (mp-1156) <1 1 1> <1 0 0> -0.297 197.3
PbSe (mp-2201) <1 1 1> <1 0 0> -0.237 197.3
GaTe (mp-542812) <0 0 1> <1 1 0> -0.199 223.3
YVO4 (mp-19133) <1 1 0> <1 1 0> -0.156 195.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> -0.147 236.8
Te2W (mp-22693) <0 0 1> <1 1 0> -0.135 111.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> -0.131 139.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> -0.116 167.5
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.086 251.2
C (mp-66) <1 1 1> <1 1 0> -0.076 111.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> -0.071 375.0
CaCO3 (mp-3953) <0 0 1> <1 1 0> -0.067 111.6
BN (mp-984) <1 1 1> <1 0 0> -0.056 138.1
Te2W (mp-22693) <1 0 0> <1 1 0> -0.048 195.4
TiO2 (mp-390) <1 0 0> <1 0 0> -0.008 296.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> -0.006 138.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 39.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.000 55.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.000 157.9
InP (mp-20351) <1 0 0> <1 0 0> 0.001 177.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 256.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.002 315.8
Ni (mp-23) <1 0 0> <1 0 0> 0.003 98.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.004 136.7
BN (mp-984) <1 0 0> <1 1 0> 0.004 251.2
AlN (mp-661) <1 0 1> <1 1 0> 0.005 139.5
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.005 170.9
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.007 138.1
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.008 223.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.008 251.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.008 315.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.011 307.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.021 251.2
Cu (mp-30) <1 1 0> <1 1 0> 0.026 55.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.029 251.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.035 177.6
KP(HO2)2 (mp-23959) <1 0 1> <1 1 1> 0.037 136.7
Au (mp-81) <1 0 0> <1 0 0> 0.040 157.9
KP(HO2)2 (mp-23959) <1 1 0> <1 1 1> 0.045 136.7
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.047 239.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 138 138 0 0 0
138 39 138 0 0 -0
138 138 39 -0 0 0
0 0 -0 27 0 0
0 0 0 0 27 0
0 -0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
-5.7 4.4 4.4 0 0 0
4.4 -5.7 4.4 0 0 0
4.4 4.4 -5.7 0 0 0
0 0 0 37.5 0 0
0 0 0 0 37.5 0
0 0 0 0 0 37.5
Shear Modulus GV
-4 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
-5.27
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: U
Final Energy/Atom
-10.9153 eV
Corrected Energy
-10.9153 eV
-10.9153 eV = -10.9153 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)