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Pm12BeBi4

Alexandria ALEX

Alex-ID: agm099463593 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm12BeBi4
Alex-ID
agm099463593
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
513.17
ų
Cell a
10.0063
Å
Cell b
10.0063
Å
Cell c
5.1253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12BeBi4
Pm
12.00 · 70.6%
Be
1.00 · 5.9%
Bi
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.3284
eV/atom
Corrected total energy
-81.8398
eV
Raw total energy
-81.8398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5079
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Pm5Bi3 PmBe13 Pm

Computed at

2025-04-13 06:10:20

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: agm099463593).

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 agm099463593
data_agm099463593
_cell_length_a     10.00631
_cell_length_b     10.00631
_cell_length_c     5.12526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.17342
_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 0.00000 0.73637 0.50000 1.00000
  Pm2 Pm 0.50000 0.74545 0.50000 1.00000
  Pm3 Pm 0.00000 0.26363 0.50000 1.00000
  Pm4 Pm 0.50000 0.25455 0.50000 1.00000
  Pm5 Pm 0.73637 0.00000 0.50000 1.00000
  Pm6 Pm 0.26363 0.00000 0.50000 1.00000
  Pm7 Pm 0.74545 0.50000 0.50000 1.00000
  Pm8 Pm 0.25455 0.50000 0.50000 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.00000 1.00000
  Pm11 Pm 0.00000 0.50000 0.00000 1.00000
  Pm12 Pm 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75134 0.75134 0.00000 1.00000
  Bi2 Bi 0.24866 0.75134 0.00000 1.00000
  Bi3 Bi 0.75134 0.24866 0.00000 1.00000
  Bi4 Bi 0.24866 0.24866 0.00000 1.00000
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