material

Cr2GaN

ID:

mp-10371

DOI:

10.17188/1187048


Tags: Chromium gallium nitride (2/1/1)

Material Details

Final Magnetic Moment
0.014 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-0.385 eV

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

Energy Above Hull / Atom
0.040 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
6.82 g/cm3

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

Decomposes To
Cr2N + CrGa4 + CrN
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 53124 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 187.2
Ag (mp-124) <1 1 1> <0 0 1> 0.001 29.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.002 194.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.002 164.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 52.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 67.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.010 321.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.021 52.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.021 67.4
Au (mp-81) <1 1 1> <0 0 1> 0.027 29.9
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.029 248.8
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.037 262.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.039 67.4
Ge (mp-32) <1 1 1> <0 0 1> 0.048 232.1
Cu (mp-30) <1 1 1> <0 0 1> 0.049 22.5
BN (mp-984) <1 1 1> <0 0 1> 0.050 239.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.061 202.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.069 89.8
C (mp-48) <1 0 0> <0 0 1> 0.074 209.6
Si (mp-149) <1 1 1> <0 0 1> 0.086 52.4
Cu (mp-30) <1 0 0> <0 0 1> 0.087 142.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.088 269.5
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.092 277.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.093 292.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.093 52.4
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.103 71.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.103 149.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.108 321.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.109 232.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.114 269.5
Ag (mp-124) <1 0 0> <0 0 1> 0.116 119.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.119 269.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.122 314.4
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.123 183.4
C (mp-66) <1 1 0> <0 0 1> 0.128 89.8
BN (mp-984) <1 1 0> <0 0 1> 0.130 67.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.133 97.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.134 107.7
C (mp-66) <1 1 1> <0 0 1> 0.138 22.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.143 107.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.144 232.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.144 67.4
InP (mp-20351) <1 1 1> <0 0 1> 0.144 187.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.150 194.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.150 186.6
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.153 186.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.153 134.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.153 209.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.154 97.3
Si (mp-149) <1 1 0> <0 0 1> 0.159 209.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 114 129 0 0 0
114 251 129 0 0 0
129 129 307 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.7 -1.6 0 0 0
-1.7 5.6 -1.6 0 0 0
-1.6 -1.6 4.6 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 14.6
Shear Modulus GV
79 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti2SnC (mp-3871) 0.2287 0.000 3
Cr2GaC (mp-20197) 0.2516 0.000 3
Nb2SnC (mp-5443) 0.1416 0.000 3
Ti2GaC (mp-12537) 0.2591 0.000 3
Hf2PbC (mp-1079076) 0.2472 0.000 3
Co3H (mp-1025425) 0.5654 0.182 2
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 Ga_d N
Final Energy/Atom
-7.9571 eV
Corrected Energy
-63.6566 eV
-63.6566 eV = -63.6566 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53124
Submitted by
User remarks:
  • Chromium gallium nitride (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)