material

MnTe2

ID:

mp-21893

DOI:

10.17188/1197232


Tags: Manganese(IV) telluride Manganese pertelluride Manganese telluride (1/2)

Material Details

Final Magnetic Moment
13.125 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
-0.124 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
6.87 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
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]
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 126.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 232.8
Si (mp-149) <1 1 0> <1 1 0> 0.001 126.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 253.4
BN (mp-984) <0 0 1> <1 1 1> 0.007 310.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 224.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.015 179.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.019 190.1
Ni (mp-23) <1 1 0> <1 1 0> 0.023 190.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.025 190.1
Cu (mp-30) <1 0 0> <1 0 0> 0.026 224.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.043 232.8
InP (mp-20351) <1 0 0> <1 0 0> 0.047 179.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.048 310.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.049 77.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.058 89.6
Ni (mp-23) <1 0 0> <1 0 0> 0.059 224.0
Ge (mp-32) <1 1 1> <1 1 1> 0.059 232.8
Ge (mp-32) <1 1 0> <1 1 0> 0.060 190.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.061 126.7
WS2 (mp-224) <1 1 1> <1 1 0> 0.062 316.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.074 253.4
Mg (mp-153) <0 0 1> <1 1 0> 0.084 316.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.088 316.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.088 316.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.090 316.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.103 126.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.110 224.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.111 232.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.113 310.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.113 190.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.119 224.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.123 190.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.123 190.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.127 44.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.135 313.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.136 253.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.139 77.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.143 63.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.148 316.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.150 224.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.151 232.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.152 44.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.155 190.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.158 126.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.159 77.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.162 313.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.162 155.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.163 63.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.167 77.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 28 28 0 0 0
28 92 28 0 0 0
28 28 92 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
12.5 -2.9 -2.9 0 0 0
-2.9 12.5 -2.9 0 0 0
-2.9 -2.9 12.5 0 0 0
0 0 0 49.1 0 0
0 0 0 0 49.1 0
0 0 0 0 0 49.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.29

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2NiWO6 (mvc-16546) 0.5649 0.100 4
CrFe(BiO3)2 (mp-559001) 0.6282 0.007 4
Ca2NiWO6 (mp-567021) 0.5581 0.100 4
Li2Fe(PS3)2 (mp-867714) 0.6808 0.068 4
LiVSiO4 (mp-767620) 0.6661 0.094 4
Te2Os (mp-2142) 0.3389 0.000 2
Bi2Pt (mp-22864) 0.2301 0.003 2
Te2Ir (mp-10844) 0.0693 0.073 2
Te2Rh (mp-754) 0.1735 0.000 2
MnSe2 (mp-21321) 0.1638 0.000 2
BiTePd (mp-29011) 0.2734 0.000 3
NiSbSe (mp-10847) 0.3373 0.000 3
Na2Mn3Cl8 (mp-27126) 0.4480 0.000 3
BiTePt (mp-29638) 0.2669 0.000 3
SbTePd (mp-10850) 0.3900 0.000 3
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
11
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Te
Final Energy/Atom
-5.2722 eV
Corrected Energy
-63.2666 eV
-63.2666 eV = -63.2666 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 643784
  • 643795
  • 24021
  • 643803

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)