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BaTb2Se3

Alexandria ALEX

Alex-ID: agm019839149 · Space group: C2/m (#12)

Basic Information

Formula
BaTb2Se3
Alex-ID
agm019839149
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.61
ų
Cell a
7.3439
Å
Cell b
7.3439
Å
Cell c
7.5324
Å
α angle
80.57
°
β angle
99.43
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTb2Se3
Ba
2.00 · 16.7%
Tb
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-1.8014
eV/atom
Corrected total energy
-64.9352
eV
Raw total energy
-64.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.6155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TbSe BaSe

Computed at

2025-04-14 07:56:46

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: agm019839149).

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 agm019839149
data_agm019839149
_cell_length_a     7.34395
_cell_length_b     7.34395
_cell_length_c     7.53241
_cell_angle_alpha  80.57046
_cell_angle_beta   99.42954
_cell_angle_gamma  60.05325
_cell_volume       332.60941
_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 0.66513 0.66513 0.50000 1.00000
  Ba2 Ba 0.33487 0.33487 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.82570 0.82570 0.00000 1.00000
  Tb4 Tb 0.17430 0.17430 0.00000 1.00000
  Se1 Se 0.77905 0.22095 0.77876 1.00000
  Se2 Se 0.22095 0.77905 0.22124 1.00000
  Se3 Se 0.08936 0.59525 0.77090 1.00000
  Se4 Se 0.40475 0.91064 0.77090 1.00000
  Se5 Se 0.59525 0.08936 0.22910 1.00000
  Se6 Se 0.91064 0.40475 0.22910 1.00000
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