material

MnSb
ID:

mp-786
Tags: Manganese antimonide (1/1) Manganese(III) antimonide Manganese antimony (1/1) Manganese antimonide

Material Details

Final Magnetic Moment
0.010 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.371 eV

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

Energy Above Hull / Atom
0.388 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
7.18 g/cm3

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

Decomposes To
Mn27Sb26 + Sb
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 53970 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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%)

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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr10Sb3Te7 (mp-676935) 0.4802 0.149 3
LiNi9S10 (mp-774863) 0.6268 0.102 3
Cr2AsSe (mp-676270) 0.5129 0.304 3
Ni2SbTe (mp-676310) 0.2967 0.010 3
Co2SbTe (mp-675568) 0.1126 0.043 3
TePd (mp-564) 0.0169 0.000 2
MnSb (mp-786) 0.0024 0.388 2
BiRh (mp-1064554) 0.0423 0.000 2
MnSn (mp-999507) 0.0200 0.550 2
SbPd (mp-1769) 0.0135 0.000 2
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 Sb
Final Energy/Atom
-6.2739 eV
Corrected Energy
-25.4798 eV
Uncorrected energy = -25.0958 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -25.4798 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 643532
  • 603577
  • 191176
  • 643535
  • 643515
  • 643523
  • 191783
  • 643529
  • 643533
  • 76620
  • 643517
  • 54266
  • 163322
  • 53970
  • 643514
  • 76258
  • 643530
  • 601839
  • 643519
  • 76212
  • 643511
  • 643522
  • 643527
  • 643513
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User remarks:
  • Manganese antimony (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)