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Ba2ThSe4

Alexandria ALEX

Alex-ID: agm014627764 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba2ThSe4
Alex-ID
agm014627764
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.57
ų
Cell a
8.1143
Å
Cell b
8.1143
Å
Cell c
4.5075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ThSe4
Ba
2.00 · 28.6%
Th
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.9221
eV/atom
Corrected total energy
-38.6847
eV
Raw total energy
-38.6847
eV

Electronic Structure

Indirect band gap
2.1971
eV
Direct band gap
2.2798
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_26_spg65

Decomposition

Ba2ThSe4

Computed at

2025-04-19 04:34:19

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: agm014627764).

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 agm014627764
data_agm014627764
_cell_length_a     8.11430
_cell_length_b     8.11430
_cell_length_c     4.50746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.79969
_cell_volume       282.57332
_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 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.72309 0.27691 0.00000 1.00000
  Se2 Se 0.70044 0.70044 0.50000 1.00000
  Se3 Se 0.29956 0.29956 0.50000 1.00000
  Se4 Se 0.27691 0.72309 0.00000 1.00000
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