material

MnGaPt

ID:

mp-569151

DOI:

10.17188/1274956


Tags: Gallium manganese platinum (1/1/1)

Material Details

Final Magnetic Moment
3.691 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
-0.454 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
11.67 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 103807 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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 65.6
BN (mp-984) <0 0 1> <0 0 1> 0.000 16.4
C (mp-48) <0 0 1> <0 0 1> 0.000 147.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 65.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.006 213.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.008 213.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.009 313.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.025 196.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.025 344.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.026 217.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.028 338.0
GaN (mp-804) <1 1 0> <1 0 0> 0.033 144.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.034 262.4
Mg (mp-153) <1 1 0> <1 0 0> 0.036 144.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.037 96.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.037 289.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.038 83.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.038 48.3
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.039 125.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.039 114.8
GaN (mp-804) <1 0 1> <1 1 1> 0.046 134.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.049 262.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.052 114.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.055 262.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.057 96.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.062 213.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.070 147.6
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.072 233.5
Mg (mp-153) <1 1 1> <1 0 0> 0.074 120.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.077 65.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.090 327.9
Ge (mp-32) <1 1 0> <0 0 1> 0.095 327.9
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.095 204.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.096 65.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.097 96.6
Ni (mp-23) <1 0 0> <1 0 1> 0.098 233.5
GaN (mp-804) <1 1 1> <1 0 0> 0.099 120.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.101 292.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.103 311.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.105 327.9
GaN (mp-804) <1 0 0> <1 0 0> 0.105 289.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.111 114.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.113 313.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.114 213.2
Si (mp-149) <1 0 0> <1 0 0> 0.116 120.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.116 65.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.118 120.7
SiC (mp-11714) <1 1 1> <1 0 0> 0.119 217.3
Ag (mp-124) <1 0 0> <1 0 1> 0.122 291.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 153 67 0 0 0
153 242 67 0 0 0
67 67 136 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.2 -4.1 -1.5 0 0 0
-4.1 7.2 -1.5 0 0 0
-1.5 -1.5 8.9 0 0 0
0 0 0 39.1 0 0
0 0 0 0 39.1 0
0 0 0 0 0 22.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNiGe (mp-21090) 0.1085 0.030 3
CoNiSb (mp-1025009) 0.0452 0.214 3
TiAlAu (mp-16481) 0.1084 0.000 3
MnCoSi (mp-10365) 0.0075 0.407 3
LiSnAu (mp-11977) 0.0929 0.001 3
Ni2Ge (mp-1594) 0.0280 0.029 2
SiNi2 (mp-507) 0.0028 0.047 2
CeCd2 (mp-866189) 0.0381 0.000 2
ZrTi2 (mp-1008568) 0.0332 0.033 2
NaHg2 (mp-11466) 0.0729 0.000 2
Ti (mp-72) 0.2355 0.000 1
Li (mp-1063005) 0.5434 0.019 1
Hf (mp-1009460) 0.2462 0.045 1
Hg (mp-10861) 0.5179 0.003 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: Mn_pv Ga_d Pt
Final Energy/Atom
-6.5412 eV
Corrected Energy
-39.2474 eV
-39.2474 eV = -39.2474 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103807
Submitted by
User remarks:
  • Gallium manganese platinum (1/1/1)

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)