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Tb2PSe

Alexandria ALEX

Alex-ID: agm084548869 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PSe
Alex-ID
agm084548869
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.93
ų
Cell a
9.0642
Å
Cell b
9.0642
Å
Cell c
8.1822
Å
α angle
77.29
°
β angle
102.71
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PSe
Tb
6.00 · 50.0%
P
3.00 · 25.0%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.7870
eV/atom
Corrected total energy
-75.9392
eV
Raw total energy
-75.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

Tb2PSe

Computed at

2025-03-02 01:47:32

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: agm084548869).

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 agm084548869
data_agm084548869
_cell_length_a     9.06415
_cell_length_b     9.06415
_cell_length_c     8.18217
_cell_angle_alpha  77.28628
_cell_angle_beta   102.71372
_cell_angle_gamma  154.20873
_cell_volume       284.93412
_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 0.99402 0.00598 0.23048 1.00000
  Tb2 Tb 0.00598 0.99402 0.76952 1.00000
  Tb3 Tb 0.33360 0.66640 0.92803 1.00000
  Tb4 Tb 0.66640 0.33360 0.07197 1.00000
  Tb5 Tb 0.33209 0.66791 0.39644 1.00000
  Tb6 Tb 0.66791 0.33209 0.60356 1.00000
  P1 P 0.83162 0.16838 0.16494 1.00000
  P2 P 0.16838 0.83162 0.83506 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.83520 0.16480 0.66233 1.00000
  Se2 Se 0.16480 0.83520 0.33767 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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