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Tb5(PmSe4)2

Alexandria ALEX

Alex-ID: agm083064563 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb5(PmSe4)2
Alex-ID
agm083064563
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
394.39
ų
Cell a
8.2308
Å
Cell b
8.2308
Å
Cell c
8.2308
Å
α angle
119.98
°
β angle
119.98
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmSe4)2
Tb
5.00 · 33.3%
Pm
2.00 · 13.3%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.8482
eV/atom
Corrected total energy
-88.3104
eV
Raw total energy
-88.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C8_21_spg119

Decomposition

Tb5Se6 TbPm3Se4 Tb3(PmSe3)2

Computed at

2025-03-23 07:59:58

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: agm083064563).

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 agm083064563
data_agm083064563
_cell_length_a     8.23083
_cell_length_b     8.23083
_cell_length_c     8.23083
_cell_angle_alpha  119.98332
_cell_angle_beta   119.98332
_cell_angle_gamma  90.02890
_cell_volume       394.38904
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.25154 0.25154 0.50308 1.00000
  Se2 Se 0.74846 0.74846 0.49692 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.74846 0.25154 0.00000 1.00000
  Se6 Se 0.25154 0.74846 0.00000 1.00000
  Se7 Se 0.74795 0.74795 0.00000 1.00000
  Se8 Se 0.25205 0.25205 0.00000 1.00000
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