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Ba(MnSe2)4

Alexandria ALEX

Alex-ID: agm006071908 · Space group: R-3m (#166)

Basic Information

Formula
Ba(MnSe2)4
Alex-ID
agm006071908
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.84
ų
Cell a
7.2633
Å
Cell b
7.2633
Å
Cell c
8.9810
Å
α angle
66.15
°
β angle
66.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(MnSe2)4
Ba
1.00 · 7.7%
Mn
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.6710
eV/atom
Corrected total energy
-75.2485
eV
Raw total energy
-75.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
9.2086
Total magnetisation
13.6358
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Ba2MnSe3 MnSe MnSe2

Computed at

2023-08-30 14:27:42.526375

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: agm006071908).

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 agm006071908
data_agm006071908
_cell_length_a     7.26330
_cell_length_b     7.26330
_cell_length_c     8.98100
_cell_angle_alpha  66.14824
_cell_angle_beta   66.14823
_cell_angle_gamma  59.99999
_cell_volume       362.84434
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.72385 0.22748 0.82118 1.00000
  Se2 Se 0.77252 0.27615 0.17882 1.00000
  Se3 Se 0.27615 0.77252 0.17882 1.00000
  Se4 Se 0.77252 0.77252 0.17882 1.00000
  Se5 Se 0.72507 0.72507 0.82478 1.00000
  Se6 Se 0.27493 0.27493 0.17522 1.00000
  Se7 Se 0.22748 0.22748 0.82118 1.00000
  Se8 Se 0.22748 0.72385 0.82118 1.00000
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