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Ba3Se2I

Alexandria ALEX

Alex-ID: agm005754492 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Se2I
Alex-ID
agm005754492
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
536.18
ų
Cell a
5.0523
Å
Cell b
8.4575
Å
Cell c
13.1483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Se2I
Ba
6.00 · 50.0%
Se
4.00 · 33.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-1.6029
eV/atom
Corrected total energy
-47.8342
eV
Raw total energy
-47.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
3.8635
Total magnetisation
1.8123
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ba6Se5I Ba2SeI

Computed at

2023-08-24 20:59:27.143672

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: agm005754492).

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 agm005754492
data_agm005754492
_cell_length_a     5.05232
_cell_length_b     8.45752
_cell_length_c     13.14829
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  107.37882
_cell_volume       536.18017
_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 0.62597 0.25193 0.05423 1.00000
  Ba2 Ba 0.07912 0.15824 0.75000 1.00000
  Ba3 Ba 0.62597 0.25193 0.44577 1.00000
  Ba4 Ba 0.92088 0.84176 0.25000 1.00000
  Ba5 Ba 0.37403 0.74807 0.94577 1.00000
  Ba6 Ba 0.37403 0.74807 0.55423 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.52740 0.05479 0.25000 1.00000
  Se4 Se 0.47260 0.94521 0.75000 1.00000
  I1 I 0.25369 0.50739 0.25000 1.00000
  I2 I 0.74631 0.49261 0.75000 1.00000
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