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Tb2CePmSe4

Alexandria ALEX

Alex-ID: agm004826421 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2CePmSe4
Alex-ID
agm004826421
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
201.71
ų
Cell a
4.1115
Å
Cell b
7.2441
Å
Cell c
7.1629
Å
α angle
70.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CePmSe4
Tb
2.00 · 25.0%
Ce
1.00 · 12.5%
Pm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.8045
eV/atom
Corrected total energy
-48.3478
eV
Raw total energy
-48.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.8610
Total magnetisation
1.0136
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb4PmSe5 Tb3Ce2Se5 TbPm3Se4

Computed at

2022-07-20 12:26:56.668622

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: agm004826421).

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 agm004826421
data_agm004826421
_cell_length_a     4.11147
_cell_length_b     7.24413
_cell_length_c     7.16288
_cell_angle_alpha  70.99385
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       201.70909
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.75959 0.74656 1.00000
  Se2 Se 1.00000 0.24041 0.25344 1.00000
  Se3 Se 0.50000 0.75926 0.24682 1.00000
  Se4 Se 0.50000 0.24074 0.75318 1.00000
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