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Ba2MnGaSe5

Alexandria ALEX

Alex-ID: agm005156384 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2MnGaSe5
Alex-ID
agm005156384
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
516.89
ų
Cell a
4.1762
Å
Cell b
9.6292
Å
Cell c
13.1669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MnGaSe5
Ba
4.00 · 22.2%
Mn
2.00 · 11.1%
Ga
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-1.1675
eV/atom
Corrected total energy
-88.0099
eV
Raw total energy
-88.0098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.1244
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ba2MnSe3 Ba(GaSe2)2 MnSe2 BaSe

Computed at

2023-01-16 08:13:55.228826

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: agm005156384).

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 agm005156384
data_agm005156384
_cell_length_a     4.17619
_cell_length_b     9.62924
_cell_length_c     13.16694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.52405
_cell_volume       516.89039
_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 0.86648 0.73295 0.81493 1.00000
  Ba2 Ba 0.12452 0.24905 0.69158 1.00000
  Ba3 Ba 0.13352 0.26705 0.31493 1.00000
  Ba4 Ba 0.87548 0.75095 0.19158 1.00000
  Mn1 Mn 0.79049 0.58098 0.52643 1.00000
  Mn2 Mn 0.20951 0.41902 0.02643 1.00000
  Ga1 Ga 0.57030 0.14061 0.93383 1.00000
  Ga2 Ga 0.42970 0.85939 0.43383 1.00000
  Se1 Se 0.34038 0.68077 0.00687 1.00000
  Se2 Se 0.69401 0.38802 0.87773 1.00000
  Se3 Se 0.49996 0.99993 0.78348 1.00000
  Se4 Se 0.29341 0.58683 0.64704 1.00000
  Se5 Se 0.93060 0.86120 0.54208 1.00000
  Se6 Se 0.65962 0.31923 0.50687 1.00000
  Se7 Se 0.30599 0.61198 0.37773 1.00000
  Se8 Se 0.50004 0.00007 0.28348 1.00000
  Se9 Se 0.70659 0.41317 0.14704 1.00000
  Se10 Se 0.06940 0.13880 0.04208 1.00000
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