material

Ba2MnSe3

ID:

mp-18513

DOI:

10.17188/1193150


Tags: High pressure experimental phase Dibarium manganese(II) selenide Dibarium manganese selenide

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
-1.538 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
5.02 g/cm3

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

Decomposes To
Stable
Band Gap
1.128 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]
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.019 165.6
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.036 273.6
TePb (mp-19717) <1 0 0> <1 0 1> 0.037 170.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.059 184.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.073 83.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.089 292.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.091 209.2
AlN (mp-661) <0 0 1> <0 0 1> 0.091 334.7
Au (mp-81) <1 1 1> <0 0 1> 0.094 334.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.106 292.9
ZnO (mp-2133) <1 1 1> <1 1 1> 0.122 189.1
TiO2 (mp-390) <0 0 1> <0 1 1> 0.135 273.6
Ag (mp-124) <1 1 1> <0 0 1> 0.148 334.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.163 162.1
C (mp-48) <0 0 1> <0 0 1> 0.168 334.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.174 334.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.179 209.2
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.179 162.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.183 292.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.188 165.6
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.208 251.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.208 292.9
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.210 292.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.216 167.4
Ni (mp-23) <1 1 0> <0 0 1> 0.219 334.7
AlN (mp-661) <1 0 1> <0 0 1> 0.219 209.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.221 251.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.227 292.9
AlN (mp-661) <1 0 0> <0 0 1> 0.228 292.9
Fe2O3 (mp-24972) <1 1 0> <0 1 0> 0.229 243.1
Al (mp-134) <1 1 0> <0 0 1> 0.241 251.0
Cu (mp-30) <1 1 0> <0 0 1> 0.242 167.4
Cu (mp-30) <1 0 0> <0 0 1> 0.247 334.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.262 162.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.267 125.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.279 125.5
Al (mp-134) <1 0 0> <0 0 1> 0.284 83.7
Cu (mp-30) <1 1 1> <0 1 0> 0.292 162.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.295 334.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.297 209.2
Ni (mp-23) <1 0 0> <1 1 0> 0.330 184.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.334 251.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.336 162.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.347 334.7
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.352 273.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.364 83.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.371 292.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.377 167.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.382 334.7
GaN (mp-804) <1 0 1> <0 0 1> 0.393 334.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 24 26 0 0 0
24 62 21 0 0 0
26 21 68 0 0 0
0 0 0 19 0 0
0 0 0 0 25 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
28.6 -8.2 -8.5 0 0 0
-8.2 20.5 -3.1 0 0 0
-8.5 -3.1 18.9 0 0 0
0 0 0 51.8 0 0
0 0 0 0 40.2 0
0 0 0 0 0 48
Shear Modulus GV
20 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2AgI3 (mp-23399) 0.1937 0.000 3
Ba2MnS3 (mp-18445) 0.0860 0.000 3
Rb2AgBr3 (mp-567714) 0.1441 0.000 3
Ba2MnTe3 (mp-16905) 0.1080 0.000 3
Rb2AgCl3 (mp-29693) 0.1951 0.000 3
BaLaCuS3 (mp-18079) 0.5261 0.000 4
K3V(SO)2 (mp-565750) 0.7266 0.053 4
CaBiAsO5 (mvc-5499) 0.7287 0.076 4
Sr3Li4La5O12 (mp-756936) 0.4249 0.035 4
K3WS3ClO (mp-565818) 0.7288 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 Se Ba_sv
Final Energy/Atom
-5.4509 eV
Corrected Energy
-130.8223 eV
-130.8223 eV = -130.8223 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 603181
  • 26230
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibarium manganese(II) selenide

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)