material

CrGaFe2

ID:

mp-30570

DOI:

10.17188/1204961


Tags: High pressure experimental phase Chromium iron gallium (1/2/1) Iron chromium gallium (2/1/1)

Material Details

Final Magnetic Moment
1.026 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
-0.025 eV

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

Energy Above Hull / Atom
0.083 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
8.40 g/cm3

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

Decomposes To
GaFe3 + Ga3Fe + Cr
Band Gap
0.002 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
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.001 45.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.001 56.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 291.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 32.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 45.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 183.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.006 224.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.008 224.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.012 224.6
Al (mp-134) <1 1 1> <1 0 0> 0.014 226.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.014 320.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.025 259.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 129.7
C (mp-48) <1 0 1> <1 0 0> 0.029 259.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 162.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.031 45.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.031 162.1
Te2W (mp-22693) <0 1 1> <1 0 0> 0.034 291.8
Al (mp-134) <1 0 0> <1 0 0> 0.034 32.4
BN (mp-984) <0 0 1> <1 1 1> 0.036 168.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.038 226.9
GaN (mp-804) <0 0 1> <1 0 0> 0.039 162.1
Al (mp-134) <1 1 0> <1 1 0> 0.040 45.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.045 259.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.048 45.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.052 32.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.053 336.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.053 226.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.058 224.6
CdS (mp-672) <0 0 1> <1 0 0> 0.060 324.2
Cu (mp-30) <1 0 0> <1 0 0> 0.062 64.8
AlN (mp-661) <1 0 1> <1 0 0> 0.066 194.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.068 194.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.071 226.9
CdS (mp-672) <1 1 1> <1 0 0> 0.072 259.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.073 162.1
ZnO (mp-2133) <1 0 1> <1 1 1> 0.074 336.9
Mg (mp-153) <1 0 1> <1 1 0> 0.078 320.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.080 320.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.081 162.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.094 64.8
AlN (mp-661) <1 0 0> <1 1 1> 0.094 280.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.096 275.1
Mg (mp-153) <0 0 1> <1 1 1> 0.098 168.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.105 183.4
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.107 291.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.119 291.8
C (mp-48) <0 0 1> <1 1 0> 0.120 183.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.120 32.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 242 242 0 0 0
242 272 242 0 0 0
242 242 272 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
22.3 -10.5 -10.5 0 0 0
-10.5 22.3 -10.5 0 0 0
-10.5 -10.5 22.3 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
67 GPa
Bulk Modulus KV
252 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
252 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
5.81
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
LaF3 (mp-13181) 0.0000 0.181 2
Cu3Sb (mp-2002) 0.0000 0.175 2
Li3Au (mp-11247) 0.0000 0.000 2
Fe3Si (mp-2199) 0.0000 0.000 2
SmMg3 (mp-30779) 0.0000 0.000 2
CeMgZn2 (mp-13254) 0.0000 0.000 3
MnNi2Ge (mp-22029) 0.0000 0.019 3
TiCo2Sn (mp-21467) 0.0000 0.000 3
LiIn2Pt (mp-20265) 0.0000 0.000 3
MnCo2Sn (mp-20840) 0.0000 0.000 3
He (mp-23158) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Zr (mp-41) 0.0000 0.084 1
Hf (mp-100) 0.0000 0.181 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: Cr_pv Fe_pv Ga_d
Final Energy/Atom
-7.4238 eV
Corrected Energy
-29.6953 eV
-29.6953 eV = -29.6953 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102755
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron chromium gallium (2/1/1)

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)