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Ce2PmSb3

Alexandria ALEX

Alex-ID: agm017484078 · Space group: C2/m (#12)

Basic Information

Formula
Ce2PmSb3
Alex-ID
agm017484078
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.09
ų
Cell a
7.7904
Å
Cell b
7.7904
Å
Cell c
7.7941
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmSb3
Ce
4.00 · 33.3%
Pm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.0926
eV/atom
Corrected total energy
-71.0819
eV
Raw total energy
-71.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.3226
Total magnetisation
3.2455
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Ce2PmSb3

Computed at

2024-11-08 20:59:33.087901

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: agm017484078).

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 agm017484078
data_agm017484078
_cell_length_a     7.79042
_cell_length_b     7.79042
_cell_length_c     7.79410
_cell_angle_alpha  80.41283
_cell_angle_beta   80.41283
_cell_angle_gamma  120.03652
_cell_volume       386.09184
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.16663 0.83337 0.00000 1.00000
  Ce4 Ce 0.83337 0.16663 0.00000 1.00000
  Pm1 Pm 0.33323 0.66677 0.50000 1.00000
  Pm2 Pm 0.66677 0.33323 0.50000 1.00000
  Sb1 Sb 0.24919 0.24919 0.75021 1.00000
  Sb2 Sb 0.75081 0.75081 0.24979 1.00000
  Sb3 Sb 0.91648 0.58380 0.75090 1.00000
  Sb4 Sb 0.58380 0.91648 0.75090 1.00000
  Sb5 Sb 0.41620 0.08352 0.24910 1.00000
  Sb6 Sb 0.08352 0.41620 0.24910 1.00000
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