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CaPmBi2

Alexandria ALEX

Alex-ID: agm005690583 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPmBi2
Alex-ID
agm005690583
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
542.33
ų
Cell a
6.5281
Å
Cell b
6.5676
Å
Cell c
13.0182
Å
α angle
90.00
°
β angle
103.67
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPmBi2
Ca
4.00 · 25.0%
Pm
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.7491
eV/atom
Corrected total energy
-70.0435
eV
Raw total energy
-70.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
2.8621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9077_spg11

Decomposition

Ca11Bi10 PmBi CaBi2

Computed at

2023-07-11 22:08:17.235642

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: agm005690583).

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 agm005690583
data_agm005690583
_cell_length_a     6.52813
_cell_length_b     6.56758
_cell_length_c     13.01823
_cell_angle_alpha  90.00032
_cell_angle_beta   103.67196
_cell_angle_gamma  90.04786
_cell_volume       542.32812
_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 0.31589 0.24755 0.74489 1.00000
  Ca2 Ca 0.80476 0.75336 0.75065 1.00000
  Ca3 Ca 0.68411 0.75245 0.25511 1.00000
  Ca4 Ca 0.19524 0.24664 0.24935 1.00000
  Pm1 Pm 0.24799 0.74973 0.50177 1.00000
  Pm2 Pm 0.73849 0.25344 0.00285 1.00000
  Pm3 Pm 0.75201 0.25027 0.49823 1.00000
  Pm4 Pm 0.26151 0.74656 0.99715 1.00000
  Bi1 Bi 0.25371 0.24980 0.49834 1.00000
  Bi2 Bi 0.76754 0.75297 0.00992 1.00000
  Bi3 Bi 0.74629 0.75020 0.50166 1.00000
  Bi4 Bi 0.23246 0.24703 0.99008 1.00000
  Bi5 Bi 0.31679 0.74786 0.76162 1.00000
  Bi6 Bi 0.83289 0.25321 0.76953 1.00000
  Bi7 Bi 0.68321 0.25214 0.23838 1.00000
  Bi8 Bi 0.16711 0.74679 0.23047 1.00000
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