material

Mn2Sb

ID:

mp-20664

DOI:

10.17188/1195793


Tags: Manganese antimonide (2/1)

Material Details

Final Magnetic Moment
11.247 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
0.100 eV

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

Energy Above Hull / Atom
0.122 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
7.67 g/cm3

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

Decomposes To
MnSb + 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
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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 31.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 77.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.001 77.5
Au (mp-81) <1 0 0> <0 0 1> 0.002 139.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.007 62.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.007 77.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.009 108.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.012 62.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.014 278.9
GaN (mp-804) <0 0 1> <1 1 0> 0.023 36.0
GaN (mp-804) <1 0 1> <1 0 0> 0.025 76.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.026 280.1
Ag (mp-124) <1 0 0> <0 0 1> 0.027 139.5
Ni (mp-23) <1 0 0> <0 0 1> 0.029 62.0
BN (mp-984) <1 1 1> <1 0 1> 0.030 238.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.031 152.8
BN (mp-984) <1 0 1> <0 0 1> 0.032 201.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.038 144.1
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.047 196.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.052 77.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.055 305.6
C (mp-48) <1 1 1> <1 0 0> 0.055 101.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.056 305.6
GaSe (mp-1943) <1 0 0> <1 0 1> 0.057 268.3
PbS (mp-21276) <1 1 1> <1 1 0> 0.059 252.1
InP (mp-20351) <1 1 0> <1 1 0> 0.061 252.1
TiO2 (mp-390) <1 0 0> <1 0 1> 0.062 149.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.066 144.1
WS2 (mp-224) <1 1 0> <1 1 1> 0.067 78.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.072 280.1
Cu (mp-30) <1 1 0> <1 0 0> 0.072 203.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.073 216.1
GaAs (mp-2534) <1 1 0> <1 0 0> 0.074 280.1
Mg (mp-153) <1 0 0> <1 0 1> 0.074 149.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.077 46.5
ZnO (mp-2133) <1 1 1> <1 1 1> 0.080 156.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.083 139.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.086 77.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.089 280.1
Ge (mp-32) <1 1 0> <1 0 0> 0.092 280.1
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.093 78.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.096 62.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.100 178.3
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.101 252.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.102 77.5
Au (mp-81) <1 1 1> <1 1 1> 0.102 274.4
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.105 117.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.108 144.1
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.112 203.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.114 155.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 90 53 0 0 0
90 118 53 0 0 0
53 53 151 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
20.7 -14.9 -2 0 0 0
-14.9 20.7 -2 0 0 0
-2 -2 8 0 0 0
0 0 0 77.6 0 0
0 0 0 0 77.6 0
0 0 0 0 0 13
Shear Modulus GV
33 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
3.65
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sb
Final Energy/Atom
-7.3808 eV
Corrected Energy
-44.2847 eV
-44.2847 eV = -44.2847 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643526
  • 415627
  • 643534
  • 643508
  • 42325
  • 76214
  • 45688
  • 643518

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)