material

Mn

ID:

mp-542909

DOI:

10.17188/1266781


Tags: Manganese - beta Manganese

Material Details

Final Magnetic Moment
2.414 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
0.053 eV

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

Energy Above Hull / Atom
0.053 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
8.33 g/cm3

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

Decomposes To
Mn
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
P4132 [213]
Hall
P 4bd 2ab 3
Point Group
432
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 327.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 218.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.004 72.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.004 102.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 36.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.008 51.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 290.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 72.7
GaN (mp-804) <0 0 1> <1 1 1> 0.014 62.9
C (mp-66) <1 1 0> <1 1 0> 0.014 308.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.023 251.8
C (mp-48) <0 0 1> <1 1 1> 0.027 62.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.033 290.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.034 290.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.035 145.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 205.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.037 251.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.055 154.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.066 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.068 145.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.069 51.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.070 62.9
Ni (mp-23) <1 0 0> <1 1 0> 0.070 257.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.087 308.3
Al (mp-134) <1 0 0> <1 0 0> 0.099 145.4
Al (mp-134) <1 1 0> <1 1 0> 0.103 205.6
Al (mp-134) <1 1 1> <1 1 1> 0.104 251.8
Cu (mp-30) <1 1 0> <1 1 0> 0.106 205.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.111 314.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.137 218.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.137 154.2
Ag (mp-124) <1 0 0> <1 0 0> 0.147 290.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.188 254.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.195 363.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.241 290.7
Ni (mp-23) <1 1 0> <1 1 0> 0.258 51.4
Ni (mp-23) <1 1 1> <1 1 1> 0.262 62.9
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.293 205.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.308 254.4
Mg (mp-153) <1 0 0> <1 0 0> 0.310 181.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.321 154.2
C (mp-48) <1 0 1> <1 0 0> 0.334 218.0
Au (mp-81) <1 1 1> <1 0 0> 0.339 181.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.352 327.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.376 109.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.378 314.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.390 363.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.394 290.7
Ag (mp-124) <1 1 1> <1 0 0> 0.402 181.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.425 290.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 221 221 0 0 0
221 350 221 0 0 0
221 221 350 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
5.6 -2.2 -2.2 0 0 0
-2.2 5.6 -2.2 0 0 0
-2.2 -2.2 5.6 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.1
Shear Modulus GV
85 GPa
Bulk Modulus KV
264 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
264 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
264 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Mn_pv
Final Energy/Atom
-9.1065 eV
Corrected Energy
-182.1303 eV
-182.1303 eV = -182.1303 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642934
  • 56134
  • 655052
  • 41775
  • 163411
  • 163412
  • 163413
  • 163414
  • 44762

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)