material

MnAlGe

ID:

mp-20757

DOI:

10.17188/1195921


Tags: Aluminium manganese germanide (1/1/1) Manganese aluminum germanide (1/1/1)

Material Details

Final Magnetic Moment
4.227 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.203 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
5.71 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.001 30.3
Mg (mp-153) <0 0 1> <0 0 1> 0.004 166.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.008 163.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.008 136.3
Mg (mp-153) <1 1 0> <1 1 1> 0.012 144.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.014 30.3
C (mp-48) <1 1 0> <1 0 1> 0.019 165.8
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.023 287.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.035 196.9
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.040 221.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.056 75.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.063 163.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.068 60.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.069 151.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.070 75.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.073 196.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.074 121.1
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.078 359.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.081 231.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.092 300.5
Au (mp-81) <1 1 1> <1 0 0> 0.097 300.5
Si (mp-149) <1 0 0> <0 0 1> 0.100 30.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.102 136.3
Au (mp-81) <1 0 0> <1 0 0> 0.107 69.3
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.107 304.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.108 30.3
Ag (mp-124) <1 0 0> <1 0 0> 0.111 69.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.112 130.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.114 75.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.121 287.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.123 130.8
ZnO (mp-2133) <1 1 1> <1 1 1> 0.124 288.2
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.125 287.7
Ag (mp-124) <1 1 0> <1 1 0> 0.126 98.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.126 261.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.128 254.3
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.130 254.3
Au (mp-81) <1 1 0> <1 1 0> 0.132 98.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.138 130.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.141 257.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.144 277.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.148 287.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.150 242.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.153 294.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.154 163.5
Mg (mp-153) <1 0 1> <1 1 0> 0.155 130.8
Ni (mp-23) <1 0 0> <0 0 1> 0.162 60.6
GaN (mp-804) <1 1 0> <1 1 1> 0.164 144.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.173 115.6
Ni (mp-23) <1 1 1> <1 0 0> 0.175 254.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 97 60 0 0 0
97 178 60 0 0 0
60 60 238 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
8.3 -4.2 -1 0 0 0
-4.2 8.3 -1 0 0 0
-1 -1 4.7 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 11.5
Shear Modulus GV
67 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv Ge_d
Final Energy/Atom
-6.0459 eV
Corrected Energy
-36.2755 eV
-36.2755 eV = -36.2755 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 657172
  • 607972
  • 607974
  • 42750

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)