Navigation

HEAS Data Platform · Materials Science Database

Ce(Pm4Bi3)2

Alexandria ALEX

Alex-ID: agm003699079 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Pm4Bi3)2
Alex-ID
agm003699079
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
526.43
ų
Cell a
8.4255
Å
Cell b
8.4255
Å
Cell c
9.8481
Å
α angle
64.67
°
β angle
64.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm4Bi3)2
Ce
1.00 · 6.7%
Pm
8.00 · 53.3%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-0.5725
eV/atom
Corrected total energy
-75.8118
eV
Raw total energy
-75.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3429
Total magnetisation
1.9731
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

CePmBi Pm5Bi3 PmBi

Computed at

2022-04-13 11:09:19.494487

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: agm003699079).

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 agm003699079
data_agm003699079
_cell_length_a     8.42549
_cell_length_b     8.42549
_cell_length_c     9.84808
_cell_angle_alpha  64.67367
_cell_angle_beta   64.67367
_cell_angle_gamma  60.00000
_cell_volume       526.42591
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.54564 0.21031 0.36693 1.00000
  Pm2 Pm 0.78969 0.12288 0.63307 1.00000
  Pm3 Pm 0.12288 0.45436 0.63307 1.00000
  Pm4 Pm 0.66666 0.66666 0.00003 1.00000
  Pm5 Pm 0.33334 0.33334 0.99997 1.00000
  Pm6 Pm 0.87712 0.54564 0.36693 1.00000
  Pm7 Pm 0.21031 0.87712 0.36693 1.00000
  Pm8 Pm 0.45436 0.78969 0.63307 1.00000
  Bi1 Bi 0.40255 0.06722 0.79744 1.00000
  Bi2 Bi 0.93278 0.26721 0.20256 1.00000
  Bi3 Bi 0.26721 0.59745 0.20256 1.00000
  Bi4 Bi 0.73279 0.40255 0.79744 1.00000
  Bi5 Bi 0.06722 0.73279 0.79744 1.00000
  Bi6 Bi 0.59745 0.93278 0.20256 1.00000
Get direct link