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BaTcBSe

Alexandria ALEX

Alex-ID: agm002018558 · Space group: Imm2 (#44)

Basic Information

Formula
BaTcBSe
Alex-ID
agm002018558
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
91.99
ų
Cell a
3.6599
Å
Cell b
4.1737
Å
Cell c
6.6256
Å
α angle
71.64
°
β angle
74.13
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTcBSe
B
1.00 · 25.0%
Ba
1.00 · 25.0%
Se
1.00 · 25.0%
Tc
1.00 · 25.0%

Energy & Stability

Energy above hull
1.0928
eV/atom
Formation energy
-0.1220
eV/atom
Corrected total energy
-22.9448
eV
Raw total energy
-22.9448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
2.1057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_110_spg8

Decomposition

Tc7B3 BaSe TcB2

Computed at

2021-09-28 10:04:31

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: agm002018558).

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 agm002018558
data_agm002018558
_cell_length_a     3.65991
_cell_length_b     4.17367
_cell_length_c     6.62555
_cell_angle_alpha  71.64280
_cell_angle_beta   74.13311
_cell_angle_gamma  89.97961
_cell_volume       91.98841
_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
  B1 B 0.00338 0.91926 0.25235 1.00000
  Ba1 Ba 0.66561 0.57703 0.93635 1.00000
  Se1 Se 0.32547 0.23892 0.61333 1.00000
  Tc1 Tc 0.42956 0.84498 0.40131 1.00000
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