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Tb3(PmSe2)4

Alexandria ALEX

Alex-ID: agm003384445 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(PmSe2)4
Alex-ID
agm003384445
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.35
ų
Cell a
8.2798
Å
Cell b
8.2747
Å
Cell c
8.2747
Å
α angle
89.98
°
β angle
120.05
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmSe2)4
Tb
3.00 · 20.0%
Pm
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-1.8545
eV/atom
Corrected total energy
-88.6424
eV
Raw total energy
-88.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Tb(Pm3Se4)2 TbPm3Se4 Tb3(PmSe3)2

Computed at

2022-03-13 11:36:25.901454

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: agm003384445).

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 agm003384445
data_agm003384445
_cell_length_a     8.27978
_cell_length_b     8.27467
_cell_length_c     8.27467
_cell_angle_alpha  89.98013
_cell_angle_beta   120.04862
_cell_angle_gamma  120.04862
_cell_volume       400.35138
_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 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.51102 0.25838 0.25838 1.00000
  Se2 Se 0.00000 0.74465 0.25535 1.00000
  Se3 Se 0.00587 0.25809 0.25809 1.00000
  Se4 Se 0.50000 0.74715 0.25285 1.00000
  Se5 Se 0.50000 0.25285 0.74715 1.00000
  Se6 Se 0.99413 0.74191 0.74191 1.00000
  Se7 Se 0.00000 0.25535 0.74465 1.00000
  Se8 Se 0.48898 0.74162 0.74162 1.00000
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