material

MnSb

ID:

mp-786

DOI:

10.17188/1268430


Tags: Manganese antimony (1/1) Manganese antimonide Manganese(III) antimonide Manganese antimonide (1/1)

Material Details

Final Magnetic Moment
6.399 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
-0.032 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
7.20 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

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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 58.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 58.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.001 68.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 101.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 43.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.019 305.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.022 305.2
C (mp-66) <1 0 0> <0 0 1> 0.029 101.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.031 188.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.031 79.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.032 305.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.033 81.5
GaN (mp-804) <1 0 1> <1 1 1> 0.035 211.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.036 276.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.039 159.1
Ge (mp-32) <1 1 1> <0 0 1> 0.044 58.1
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.051 318.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.052 159.1
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.057 296.4
GaN (mp-804) <0 0 1> <1 0 0> 0.057 160.7
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.059 217.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.068 318.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.076 218.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.076 114.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.076 305.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.078 318.2
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.079 318.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.081 218.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.082 218.0
C (mp-66) <1 1 0> <0 0 1> 0.083 72.7
Mg (mp-153) <1 0 0> <0 0 1> 0.084 218.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.087 252.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.088 58.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.091 218.0
C (mp-48) <0 0 1> <0 0 1> 0.094 101.7
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.094 218.0
Ni (mp-23) <1 1 1> <0 0 1> 0.096 188.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.097 218.0
GaN (mp-804) <1 0 0> <0 0 1> 0.097 218.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.098 305.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.098 367.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.099 217.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.101 218.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.103 261.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.112 232.5
GaTe (mp-542812) <1 0 1> <0 0 1> 0.113 290.6
Al (mp-134) <1 0 0> <1 0 0> 0.119 114.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.120 334.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.122 58.1
Au (mp-81) <1 1 1> <0 0 1> 0.125 276.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 36 30 0 0 0
36 90 30 0 0 0
30 30 112 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
13.7 -4.7 -2.4 0 0 0
-4.7 13.7 -2.4 0 0 0
-2.4 -2.4 10.1 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 36.8
Shear Modulus GV
42 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sb
Final Energy/Atom
-6.6739 eV
Corrected Energy
-26.6955 eV
-26.6955 eV = -26.6955 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76212
  • 643511
  • 603577
  • 643514
  • 643515
  • 643517
  • 643519
  • 643522
  • 643523
  • 643527
  • 643529
  • 643530
  • 76620
  • 643533
  • 643535
  • 53970
  • 643513
  • 163322
  • 76258
  • 601839
  • 54266
  • 643532

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)