material

MnSe

ID:

mp-604910

DOI:

10.17188/1277406

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Manganese selenide (1/1) - nonmagnetic

Material Details

Final Magnetic Moment
2.739 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.329 eV

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

Energy Above Hull / Atom
0.031 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
5.45 g/cm3

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

Decomposes To
MnSe
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 0 0> <0 0 1> 0.000 65.3
AlN (mp-661) <0 0 1> <1 0 0> 0.000 67.7
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.000 208.6
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.000 52.1
Mg (mp-153) <0 0 1> <1 0 0> 0.000 158.0
Cu (mp-30) <1 0 0> <0 0 1> 0.002 13.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.002 158.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.002 158.0
GaTe (mp-542812) <1 0 0> <1 0 1> 0.002 312.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.003 158.0
Te2W (mp-22693) <1 1 1> <1 0 0> 0.006 112.8
LaF3 (mp-905) <0 0 1> <1 0 0> 0.006 45.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.007 248.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.008 319.2
AlN (mp-661) <1 0 1> <0 0 1> 0.009 195.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.009 180.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.009 180.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.010 65.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.010 195.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.011 191.5
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.011 95.8
Cu (mp-30) <1 1 1> <1 1 0> 0.012 223.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.016 45.1
GaN (mp-804) <1 0 1> <1 0 0> 0.018 135.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.019 248.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.019 255.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.019 158.0
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.019 137.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.020 326.4
Au (mp-81) <1 1 0> <1 0 0> 0.021 225.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.022 158.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.022 158.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.022 316.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.022 127.7
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.023 255.3
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.024 45.1
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.024 63.8
CdS (mp-672) <1 1 1> <1 0 1> 0.026 52.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.029 65.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.030 293.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.030 293.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.031 286.8
Si (mp-149) <1 1 0> <1 0 0> 0.031 293.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.032 293.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.033 286.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.034 158.0
Cu (mp-30) <1 1 0> <1 0 0> 0.037 90.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.038 135.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.039 223.4
C (mp-48) <0 0 1> <1 0 0> 0.039 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 73 4 0 0 0
73 87 4 0 0 0
4 4 10 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
37.5 -31.1 -2.9 0 0 0
-31.1 37.5 -2.9 0 0 0
-2.9 -2.9 104.2 0 0 0
0 0 0 531.5 0 0
0 0 0 0 531.5 0
0 0 0 0 0 13.9
Shear Modulus GV
22 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
28.17
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Se
Final Energy/Atom
-6.6537 eV
Corrected Energy
-26.6147 eV
-26.6147 eV = -26.6147 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162900

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)