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Tb2PSe

Alexandria ALEX

Alex-ID: agm034129483 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Tb2PSe
Alex-ID
agm034129483
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
380.54
ų
Cell a
8.1340
Å
Cell b
8.1340
Å
Cell c
8.1340
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PSe
Tb
8.00 · 50.0%
P
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.7890
eV/atom
Corrected total energy
-101.2847
eV
Raw total energy
-101.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Tb2PSe

Computed at

2024-11-30 04:49:27.555649

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: agm034129483).

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 agm034129483
data_agm034129483
_cell_length_a     8.13399
_cell_length_b     8.13399
_cell_length_c     8.13399
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       380.53625
_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 0.36806 0.36806 0.36806 1.00000
  Tb2 Tb 0.89583 0.36806 0.36806 1.00000
  Tb3 Tb 0.35417 0.88194 0.88194 1.00000
  Tb4 Tb 0.88194 0.88194 0.88194 1.00000
  Tb5 Tb 0.36806 0.36806 0.89583 1.00000
  Tb6 Tb 0.36806 0.89583 0.36806 1.00000
  Tb7 Tb 0.88194 0.35417 0.88194 1.00000
  Tb8 Tb 0.88194 0.88194 0.35417 1.00000
  P1 P 0.12500 0.12500 0.12500 1.00000
  P2 P 0.62500 0.12500 0.12500 1.00000
  P3 P 0.12500 0.62500 0.12500 1.00000
  P4 P 0.12500 0.12500 0.62500 1.00000
  Se1 Se 0.62500 0.12500 0.62500 1.00000
  Se2 Se 0.62500 0.62500 0.12500 1.00000
  Se3 Se 0.62500 0.62500 0.62500 1.00000
  Se4 Se 0.12500 0.62500 0.62500 1.00000
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