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Tb4AsSe2

Alexandria ALEX

Alex-ID: agm044241071 · Space group: R-3m (#166)

Basic Information

Formula
Tb4AsSe2
Alex-ID
agm044241071
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.93
ų
Cell a
13.4382
Å
Cell b
13.4382
Å
Cell c
13.4382
Å
α angle
17.24
°
β angle
17.24
°
γ angle
17.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4AsSe2
Tb
4.00 · 57.1%
As
1.00 · 14.3%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-1.4475
eV/atom
Corrected total energy
-40.2925
eV
Raw total energy
-40.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2403
Total magnetisation
0.6936
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Tb3AsSe2 Tb

Computed at

2025-06-08 20:22:04

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: agm044241071).

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 agm044241071
data_agm044241071
_cell_length_a     13.43819
_cell_length_b     13.43819
_cell_length_c     13.43819
_cell_angle_alpha  17.23687
_cell_angle_beta   17.23687
_cell_angle_gamma  17.23687
_cell_volume       185.92827
_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
  Tb1 Tb 0.86881 0.86881 0.86881 1.00000
  Tb2 Tb 0.70866 0.70866 0.70866 1.00000
  Tb3 Tb 0.29134 0.29134 0.29134 1.00000
  Tb4 Tb 0.13119 0.13119 0.13119 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.58019 0.58019 0.58019 1.00000
  Se2 Se 0.41981 0.41981 0.41981 1.00000
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