material

Mg3Mn

ID:

mp-978285

DOI:

10.17188/1282236


Material Details

Final Magnetic Moment
3.659 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
0.172 eV

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

Energy Above Hull / Atom
0.172 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
2.70 g/cm3

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

Decomposes To
Mn + Mg
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

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]
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 261.9
Au (mp-81) <1 1 0> <1 1 0> 0.002 196.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.003 80.2
Ag (mp-124) <1 1 0> <1 1 0> 0.003 196.4
GaN (mp-804) <1 1 0> <1 1 0> 0.005 261.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.005 324.1
GaN (mp-804) <0 0 1> <1 1 1> 0.012 80.2
C (mp-66) <1 0 0> <1 0 0> 0.012 231.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.022 160.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.031 277.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.034 261.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.035 130.9
Mg (mp-153) <1 1 0> <1 1 0> 0.036 261.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.037 277.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.048 231.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.053 261.9
C (mp-66) <1 1 0> <1 1 0> 0.053 196.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.055 327.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.056 240.6
Si (mp-149) <1 1 1> <1 1 0> 0.058 261.9
GaP (mp-2490) <1 1 1> <1 1 0> 0.059 261.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.061 261.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.069 231.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.069 231.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.075 130.9
BN (mp-984) <0 0 1> <1 0 0> 0.077 231.5
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.082 261.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.086 185.2
Cu (mp-30) <1 0 0> <1 0 0> 0.086 231.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.093 231.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.094 185.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.097 277.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.097 277.8
CdS (mp-672) <1 1 0> <1 1 0> 0.098 196.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.100 160.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.110 327.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.111 261.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.116 130.9
BN (mp-984) <1 0 0> <1 0 0> 0.119 231.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.121 231.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.131 324.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.140 92.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.149 160.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.154 231.5
Au (mp-81) <1 0 0> <1 0 0> 0.156 231.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.157 185.2
InP (mp-20351) <1 1 0> <1 1 0> 0.178 196.4
InP (mp-20351) <1 1 1> <1 1 1> 0.190 240.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.192 130.9
C (mp-48) <0 0 1> <1 0 0> 0.212 324.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 42 42 0 0 0
42 55 42 0 0 0
42 42 55 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
51.9 -22.4 -22.4 0 0 0
-22.4 51.9 -22.4 0 0 0
-22.4 -22.4 51.9 0 0 0
0 0 0 18.5 0 0
0 0 0 0 18.5 0
0 0 0 0 0 18.5
Shear Modulus GV
35 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
7.40
Poisson's Ratio
0.27

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
Yb3Zr (mp-979940) 0.0000 0.356 2
PmRb3 (mp-983446) 0.0000 0.614 2
Ti3In (mp-998979) 0.0000 0.098 2
LuPd (mp-2205) 0.0000 0.000 2
AlPd (mp-829) 0.0000 0.032 2
LiTm2Al (mp-867873) 0.0000 0.001 3
ScHgW2 (mp-631325) 0.0000 1.198 3
YErIn2 (mp-979424) 0.0000 0.000 3
Sc2RuIr (mp-862369) 0.0000 0.000 3
LiHo2Pt (mp-867267) 0.0000 0.000 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.097 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.034 1
Al (mp-998860) 0.0000 0.095 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
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Mn_pv
Final Energy/Atom
-3.3133 eV
Corrected Energy
-13.2533 eV
-13.2533 eV = -13.2533 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)