material

Ba2MnTe3

ID:

mp-16905

DOI:

10.17188/1192229


Tags: Barium manganese telluride (2/1/3) Dibarium manganese telluride High pressure experimental phase

Material Details

Final Magnetic Moment
20.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.248 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
5.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.878 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

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]
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.002 206.1
BN (mp-984) <0 0 1> <0 0 1> 0.016 235.4
GaN (mp-804) <0 0 1> <0 0 1> 0.025 188.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.035 188.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.038 235.4
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.041 206.1
C (mp-48) <0 0 1> <0 0 1> 0.045 329.6
Mg (mp-153) <0 0 1> <0 1 0> 0.046 183.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.048 329.6
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.048 206.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.050 329.6
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.068 206.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.082 329.6
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.086 329.6
BN (mp-984) <1 0 0> <0 0 1> 0.105 235.4
TiO2 (mp-390) <1 0 0> <0 1 0> 0.112 183.4
Mg (mp-153) <1 0 0> <0 0 1> 0.119 329.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.124 329.6
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.129 141.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.144 329.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.153 329.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.154 235.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.158 282.5
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.163 206.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.166 282.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.181 282.5
Cu (mp-30) <1 1 0> <0 0 1> 0.190 329.6
LaF3 (mp-905) <1 0 1> <0 1 0> 0.195 275.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.199 329.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.205 282.5
BN (mp-984) <1 1 0> <0 0 1> 0.214 329.6
AlN (mp-661) <1 0 0> <1 0 0> 0.222 187.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.224 188.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.236 188.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.243 282.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.243 329.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.246 282.5
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.249 329.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.261 94.2
BN (mp-984) <1 0 1> <0 0 1> 0.279 235.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.282 188.3
GaN (mp-804) <1 0 1> <0 0 1> 0.283 235.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.283 329.6
Ni (mp-23) <1 1 0> <0 0 1> 0.287 141.3
C (mp-48) <1 0 0> <0 0 1> 0.291 235.4
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.315 141.3
C (mp-66) <1 1 0> <0 0 1> 0.337 141.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.348 329.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.359 329.6
Al (mp-134) <1 1 1> <0 0 1> 0.391 329.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 20 22 0 0 0
20 49 17 0 0 0
22 17 54 0 0 0
0 0 0 15 0 0
0 0 0 0 20 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
38.7 -11.5 -12.1 0 0 0
-11.5 26.1 -3.6 0 0 0
-12.1 -3.6 24.7 0 0 0
0 0 0 67.6 0 0
0 0 0 0 51.2 0
0 0 0 0 0 63
Shear Modulus GV
16 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2AgI3 (mp-23399) 0.1285 0.000 3
Ba2MnS3 (mp-18445) 0.1755 0.000 3
Ba2MnSe3 (mp-18513) 0.1080 0.000 3
Rb2AgBr3 (mp-567714) 0.1658 0.000 3
Rb2AgCl3 (mp-29693) 0.2356 0.000 3
BaLaCuS3 (mp-18079) 0.5036 0.000 4
K3V(SO)2 (mp-565750) 0.7493 0.053 4
Sr3Li4La5O12 (mp-756936) 0.4464 0.035 4
K3WS3ClO (mp-565818) 0.7489 0.149 5
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 Te Ba_sv
Final Energy/Atom
-4.9876 eV
Corrected Energy
-119.7013 eV
-119.7013 eV = -119.7013 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 603235
  • 1151
Submitted by
User remarks:
  • Barium manganese telluride (2/1/3)
  • High pressure experimental phase

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)