Navigation

HEAS Data Platform · Materials Science Database

Ce3PmSb3

Alexandria ALEX

Alex-ID: agm003547271 · Space group: P6_3/m (#176)

Basic Information

Formula
Ce3PmSb3
Alex-ID
agm003547271
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
417.57
ų
Cell a
5.7384
Å
Cell b
9.1665
Å
Cell c
9.1665
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PmSb3
Ce
6.00 · 42.9%
Pm
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3133
eV/atom
Formation energy
-0.6563
eV/atom
Corrected total energy
-79.0270
eV
Raw total energy
-79.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
36.1657
Total magnetisation
7.7466
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

CePmSb CeSb

Computed at

2022-04-04 06:32:15.071248

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: agm003547271).

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 agm003547271
data_agm003547271
_cell_length_a     5.73835
_cell_length_b     9.16651
_cell_length_c     9.16651
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.56654
_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 0.25000 0.76884 0.75507 1.00000
  Ce2 Ce 0.25000 0.24493 0.01377 1.00000
  Ce3 Ce 0.25000 0.98623 0.23116 1.00000
  Ce4 Ce 0.75000 0.23116 0.24493 1.00000
  Ce5 Ce 0.75000 0.75507 0.98623 1.00000
  Ce6 Ce 0.75000 0.01377 0.76884 1.00000
  Pm1 Pm 0.25000 0.66667 0.33333 1.00000
  Pm2 Pm 0.75000 0.33333 0.66667 1.00000
  Sb1 Sb 0.75000 0.62453 0.56203 1.00000
  Sb2 Sb 0.75000 0.43797 0.06250 1.00000
  Sb3 Sb 0.75000 0.93750 0.37547 1.00000
  Sb4 Sb 0.25000 0.37547 0.43797 1.00000
  Sb5 Sb 0.25000 0.56203 0.93750 1.00000
  Sb6 Sb 0.25000 0.06250 0.62453 1.00000
Get direct link