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Tb2CePmSb4

Alexandria ALEX

Alex-ID: agm046944232 · Space group: I-4m2 (#119)

Basic Information

Formula
Tb2CePmSb4
Alex-ID
agm046944232
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
249.03
ų
Cell a
7.7022
Å
Cell b
7.7022
Å
Cell c
7.7022
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CePmSb4
Tb
2.00 · 25.0%
Ce
1.00 · 12.5%
Pm
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.1294
eV/atom
Corrected total energy
-45.4740
eV
Raw total energy
-45.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.3537
Total magnetisation
0.6992
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Tb5CeSb6 Tb2CeSb3 CePm2Sb3

Computed at

2025-03-07 08:26:03

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: agm046944232).

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 agm046944232
data_agm046944232
_cell_length_a     7.70216
_cell_length_b     7.70216
_cell_length_c     7.70216
_cell_angle_alpha  131.76649
_cell_angle_beta   131.76649
_cell_angle_gamma  70.59809
_cell_volume       249.03296
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50076 0.00076 0.50000 1.00000
  Sb2 Sb 0.99924 0.49924 0.50000 1.00000
  Sb3 Sb 0.25223 0.25223 0.00000 1.00000
  Sb4 Sb 0.74777 0.74777 0.00000 1.00000
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