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CePmSb2

Alexandria ALEX

Alex-ID: agm040636486 · Space group: Fd-3m (#227)

Basic Information

Formula
CePmSb2
Alex-ID
agm040636486
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
513.70
ų
Cell a
8.9896
Å
Cell b
8.9896
Å
Cell c
8.9896
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmSb2
Ce
4.00 · 25.0%
Pm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.1187
eV/atom
Corrected total energy
-93.6160
eV
Raw total energy
-93.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4609
Total magnetisation
3.0813
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

CePmSb2

Computed at

2025-01-16 02:03:42

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: agm040636486).

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 agm040636486
data_agm040636486
_cell_length_a     8.98962
_cell_length_b     8.98962
_cell_length_c     8.98962
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       513.69887
_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
  Ce1 Ce 0.62500 0.62500 0.62500 1.00000
  Ce2 Ce 0.12500 0.62500 0.62500 1.00000
  Ce3 Ce 0.62500 0.12500 0.62500 1.00000
  Ce4 Ce 0.62500 0.62500 0.12500 1.00000
  Pm1 Pm 0.12500 0.62500 0.12500 1.00000
  Pm2 Pm 0.12500 0.12500 0.62500 1.00000
  Pm3 Pm 0.12500 0.12500 0.12500 1.00000
  Pm4 Pm 0.62500 0.12500 0.12500 1.00000
  Sb1 Sb 0.87459 0.87459 0.87459 1.00000
  Sb2 Sb 0.37622 0.87459 0.87459 1.00000
  Sb3 Sb 0.87378 0.37541 0.37541 1.00000
  Sb4 Sb 0.37541 0.37541 0.37541 1.00000
  Sb5 Sb 0.87459 0.87459 0.37622 1.00000
  Sb6 Sb 0.87459 0.37622 0.87459 1.00000
  Sb7 Sb 0.37541 0.87378 0.37541 1.00000
  Sb8 Sb 0.37541 0.37541 0.87378 1.00000
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