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Tb3Ce4PmSe8

Alexandria ALEX

Alex-ID: agm050697250 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Ce4PmSe8
Alex-ID
agm050697250
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
408.21
ų
Cell a
8.3619
Å
Cell b
8.3619
Å
Cell c
8.3619
Å
α angle
59.45
°
β angle
59.45
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce4PmSe8
Tb
3.00 · 18.8%
Ce
4.00 · 25.0%
Pm
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.8098
eV/atom
Corrected total energy
-99.2653
eV
Raw total energy
-99.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7918
Total magnetisation
3.9406
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb3Ce2Se5 Ce2PmSe3

Computed at

2024-12-06 05:50:39

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: agm050697250).

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 agm050697250
data_agm050697250
_cell_length_a     8.36189
_cell_length_b     8.36189
_cell_length_c     8.36189
_cell_angle_alpha  59.44557
_cell_angle_beta   59.44557
_cell_angle_gamma  59.44557
_cell_volume       408.21190
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74339 0.24977 0.24977 1.00000
  Se2 Se 0.24977 0.74339 0.24977 1.00000
  Se3 Se 0.25338 0.25338 0.25338 1.00000
  Se4 Se 0.24977 0.24977 0.74339 1.00000
  Se5 Se 0.75023 0.75023 0.25661 1.00000
  Se6 Se 0.74662 0.74662 0.74662 1.00000
  Se7 Se 0.75023 0.25661 0.75023 1.00000
  Se8 Se 0.25661 0.75023 0.75023 1.00000
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