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Ca2Ce3PmBi6

Alexandria ALEX

Alex-ID: agm034256187 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce3PmBi6
Alex-ID
agm034256187
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.18
ų
Cell a
10.2450
Å
Cell b
10.2450
Å
Cell c
9.1603
Å
α angle
77.93
°
β angle
102.07
°
γ angle
153.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce3PmBi6
Ca
2.00 · 16.7%
Ce
3.00 · 25.0%
Pm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.8109
eV/atom
Corrected total energy
-59.5726
eV
Raw total energy
-59.5726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
10.1214
Total magnetisation
1.0901
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

CaCe2Bi3 CePm4Bi5 CeBi2 Ca11Bi10

Computed at

2025-02-06 23:03:16

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: agm034256187).

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 agm034256187
data_agm034256187
_cell_length_a     10.24500
_cell_length_b     10.24500
_cell_length_c     9.16028
_cell_angle_alpha  77.93283
_cell_angle_beta   102.06717
_cell_angle_gamma  153.96481
_cell_volume       412.17936
_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
  Ca1 Ca 0.83296 0.16704 0.16648 1.00000
  Ca2 Ca 0.16704 0.83296 0.83352 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83190 0.16810 0.66898 1.00000
  Ce3 Ce 0.16810 0.83190 0.33102 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.33296 0.66704 0.42388 1.00000
  Bi2 Bi 0.66435 0.33565 0.08731 1.00000
  Bi3 Bi 0.66704 0.33296 0.57612 1.00000
  Bi4 Bi 0.99800 0.00200 0.75037 1.00000
  Bi5 Bi 0.00200 0.99800 0.24963 1.00000
  Bi6 Bi 0.33565 0.66435 0.91269 1.00000
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