material

Ta2CrFe

ID:

mp-867779

DOI:

10.17188/1312153


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
-0.130 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
13.42 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

X-Ray Diffraction

    Select radiation source:
  • 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) <0 0 1> <1 1 1> 0.000 65.5
Cu (mp-30) <1 0 0> <1 0 0> 0.000 340.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 65.5
GaN (mp-804) <1 1 0> <1 1 0> 0.004 320.8
BN (mp-984) <0 0 1> <1 1 1> 0.004 65.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.007 196.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.007 160.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.008 151.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.009 196.4
AlN (mp-661) <0 0 1> <1 1 1> 0.012 261.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.012 189.0
Mg (mp-153) <1 1 1> <1 0 0> 0.013 151.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.018 189.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.046 151.2
GaN (mp-804) <1 0 1> <1 1 0> 0.048 267.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.049 264.6
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.052 261.9
C (mp-66) <1 0 0> <1 1 0> 0.052 267.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.054 196.4
Al (mp-134) <1 1 1> <1 1 1> 0.054 196.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.067 261.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.068 151.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.069 196.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.069 213.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.071 261.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.074 151.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.078 189.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.081 264.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.085 264.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.090 261.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.097 264.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.107 264.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.107 226.8
Mg (mp-153) <1 1 0> <1 1 0> 0.112 320.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.128 213.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.132 189.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.134 65.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.137 53.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.147 37.8
Si (mp-149) <1 0 0> <1 0 0> 0.159 151.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.162 261.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.162 65.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.164 261.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.166 261.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.166 53.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.173 151.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.175 302.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.176 160.4
Ge (mp-32) <1 0 0> <1 0 0> 0.176 302.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.178 37.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
431 133 133 0 0 0
133 431 133 0 0 0
133 133 431 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.6 -0.6 0 0 0
-0.6 2.7 -0.6 0 0 0
-0.6 -0.6 2.7 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
104 GPa
Bulk Modulus KV
232 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
232 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
232 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Rb3Pr (mp-974828) 0.0000 0.591 2
SmCd3 (mp-867158) 0.0000 0.006 2
Li3Pr (mp-976321) 0.0000 0.190 2
Na3Bi (mp-977189) 0.0000 0.014 2
V3Mo (mp-972071) 0.0000 0.000 2
Ba2AgSb (mp-984720) 0.0000 0.023 3
NaNdTl2 (mp-865122) 0.0000 0.000 3
TmBiPd2 (mp-972400) 0.0000 0.004 3
Na2TlSb (mp-866132) 0.0000 0.000 3
Sr2CdIn (mp-862720) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Cr_pv Fe_pv
Final Energy/Atom
-10.5815 eV
Corrected Energy
-42.3258 eV
-42.3258 eV = -42.3258 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)