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Pa3CrBi5

Alexandria ALEX

Alex-ID: agm072247666 · Space group: P1 (#1)

Basic Information

Formula
Pa3CrBi5
Alex-ID
agm072247666
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.53
ų
Cell a
4.2029
Å
Cell b
8.3250
Å
Cell c
8.2216
Å
α angle
109.20
°
β angle
89.28
°
γ angle
95.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3CrBi5
Pa
3.00 · 33.3%
Cr
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2032
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-57.2299
eV
Raw total energy
-57.2299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9549
Total magnetisation
0.7440
μB

Additional Information

Prototype ID

AB3C5_1106_spg38

Decomposition

Pa4Bi5 Cr PaBi2

Computed at

2024-09-24 06:08:34.115612

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: agm072247666).

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 agm072247666
data_agm072247666
_cell_length_a     4.20295
_cell_length_b     8.32496
_cell_length_c     8.22158
_cell_angle_alpha  109.20082
_cell_angle_beta   89.27583
_cell_angle_gamma  95.14319
_cell_volume       270.52844
_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
  Pa1 Pa 0.46718 0.05889 0.05974 1.00000
  Pa2 Pa 0.49302 0.20132 0.63584 1.00000
  Pa3 Pa 0.55918 0.65096 0.06835 1.00000
  Cr1 Cr 0.97363 0.81064 0.01034 1.00000
  Bi1 Bi 0.53502 0.46082 0.38612 1.00000
  Bi2 Bi 0.96549 0.01880 0.34065 1.00000
  Bi3 Bi 0.94649 0.94367 0.73458 1.00000
  Bi4 Bi 0.01452 0.34002 0.03792 1.00000
  Bi5 Bi 0.04548 0.51490 0.72653 1.00000
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