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BaLiMnSe3

Alexandria ALEX

Alex-ID: agm005044656 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaLiMnSe3
Alex-ID
agm005044656
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
315.29
ų
Cell a
6.7668
Å
Cell b
6.9153
Å
Cell c
7.5731
Å
α angle
117.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiMnSe3
Ba
2.00 · 16.7%
Li
2.00 · 16.7%
Mn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.1459
eV/atom
Corrected total energy
-60.7061
eV
Raw total energy
-60.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
2.8153
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

MnSe2 Ba2MnSe3 Li2Se

Computed at

2022-07-06 00:25:03.297304

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005044656).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005044656
data_agm005044656
_cell_length_a     6.76676
_cell_length_b     6.91529
_cell_length_c     7.57314
_cell_angle_alpha  117.16579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.28655
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.75000 0.20546 0.41092 1.00000
  Ba2 Ba 0.25000 0.79454 0.58908 1.00000
  Li1 Li 0.25000 0.42981 0.85962 1.00000
  Li2 Li 0.75000 0.57019 0.14038 1.00000
  Mn1 Mn 0.25000 0.05927 0.11854 1.00000
  Mn2 Mn 0.75000 0.94073 0.88146 1.00000
  Se1 Se 0.25000 0.24417 0.48834 1.00000
  Se2 Se 0.00000 0.23887 0.00000 1.00000
  Se3 Se 0.50000 0.76113 1.00000 1.00000
  Se4 Se 0.50000 0.23887 0.00000 1.00000
  Se5 Se 0.00000 0.76113 1.00000 1.00000
  Se6 Se 0.75000 0.75583 0.51166 1.00000
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