material

TaMn2

ID:

mp-12678

DOI:

10.17188/1183742


Tags: Manganese tantalum (2/1)

Material Details

Final Magnetic Moment
3.690 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
-0.226 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
12.20 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 20.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 260.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 240.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.012 190.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.012 131.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.013 180.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.014 343.8
GaN (mp-804) <1 0 1> <1 0 1> 0.024 171.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.027 197.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.030 190.1
GaN (mp-804) <1 1 1> <1 1 1> 0.038 275.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.045 190.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.047 260.2
GaN (mp-804) <1 0 0> <1 0 0> 0.051 152.1
GaN (mp-804) <1 1 0> <1 1 0> 0.051 263.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.057 263.5
GaN (mp-804) <0 0 1> <0 0 1> 0.057 80.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.060 266.2
Ag (mp-124) <1 0 0> <1 1 1> 0.060 68.8
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.078 263.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.092 160.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.116 260.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.123 190.1
AlN (mp-661) <1 1 0> <1 1 0> 0.126 329.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.127 228.2
Mg (mp-153) <1 0 0> <1 0 0> 0.139 152.1
Mg (mp-153) <1 1 0> <1 1 0> 0.140 263.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.140 300.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.141 180.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.143 180.2
Mg (mp-153) <1 1 1> <1 1 1> 0.144 275.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.150 160.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.151 329.3
Mg (mp-153) <1 0 1> <1 0 1> 0.151 171.9
Ni (mp-23) <1 0 0> <0 0 1> 0.152 220.2
Au (mp-81) <1 0 0> <1 1 1> 0.158 68.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.165 228.2
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.165 214.9
AlN (mp-661) <0 0 1> <0 0 1> 0.167 60.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.168 180.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.168 190.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.171 275.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.183 280.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.190 228.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.209 190.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.211 60.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.216 190.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.217 100.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.226 214.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.244 320.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
368 205 164 0 0 0
205 368 164 0 0 0
164 164 383 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.9 -1 0 0 0
-1.9 4.2 -1 0 0 0
-1 -1 3.5 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 12.3
Shear Modulus GV
89 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
242 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ta_pv
Final Energy/Atom
-10.2830 eV
Corrected Energy
-123.3962 eV
-123.3962 eV = -123.3962 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109357

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)