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HEAS Data Platform · Materials Science Database

Pm5Y2Bi5

Alexandria ALEX

Alex-ID: agm003373600 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Y2Bi5
Alex-ID
agm003373600
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.04
ų
Cell a
4.5191
Å
Cell b
7.7860
Å
Cell c
13.0230
Å
α angle
110.51
°
β angle
90.00
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Y2Bi5
Pm
5.00 · 41.7%
Y
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.6787
eV/atom
Corrected total energy
-64.2287
eV
Raw total energy
-64.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
8.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Pm3Y2Bi3 PmBi

Computed at

2022-02-08 21:59:14.529822

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: agm003373600).

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 agm003373600
data_agm003373600
_cell_length_a     4.51911
_cell_length_b     7.78599
_cell_length_c     13.02298
_cell_angle_alpha  110.51493
_cell_angle_beta   90.00000
_cell_angle_gamma  106.87039
_cell_volume       408.04052
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.66200 0.32401 0.03423 1.00000
  Pm3 Pm 0.71981 0.43963 0.34081 1.00000
  Pm4 Pm 0.28019 0.56037 0.65919 1.00000
  Pm5 Pm 0.33800 0.67599 0.96577 1.00000
  Y1 Y 0.04871 0.09742 0.78976 1.00000
  Y2 Y 0.95129 0.90258 0.21024 1.00000
  Bi1 Bi 0.11731 0.23462 0.42894 1.00000
  Bi2 Bi 0.69210 0.38419 0.78461 1.00000
  Bi3 Bi 0.30790 0.61581 0.21539 1.00000
  Bi4 Bi 0.88269 0.76538 0.57106 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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