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Tb3(PmSe2)2

Alexandria ALEX

Alex-ID: agm005688960 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3(PmSe2)2
Alex-ID
agm005688960
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
240.47
ų
Cell a
4.0486
Å
Cell b
4.0486
Å
Cell c
16.9374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmSe2)2
Tb
3.00 · 33.3%
Pm
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.5712
eV/atom
Corrected total energy
-51.5017
eV
Raw total energy
-51.5017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.3570
Total magnetisation
0.3923
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Tb4PmSe5 TbPm3Se4 Tb

Computed at

2023-06-30 21:24:28.495941

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: agm005688960).

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 agm005688960
data_agm005688960
_cell_length_a     4.04864
_cell_length_b     4.04864
_cell_length_c     16.93740
_cell_angle_alpha  90.00325
_cell_angle_beta   89.99675
_cell_angle_gamma  119.98480
_cell_volume       240.47105
_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 0.66612 0.33388 0.41568 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.33388 0.66612 0.58432 1.00000
  Pm1 Pm 0.66713 0.33287 0.79164 1.00000
  Pm2 Pm 0.33287 0.66713 0.20836 1.00000
  Se1 Se 0.33349 0.66651 0.89995 1.00000
  Se2 Se 0.99942 0.00058 0.31429 1.00000
  Se3 Se 0.00058 0.99942 0.68571 1.00000
  Se4 Se 0.66651 0.33349 0.10005 1.00000
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