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Pm4BiRu

Alexandria ALEX

Alex-ID: agm005803460 · Space group: C2/c (#15)

Basic Information

Formula
Pm4BiRu
Alex-ID
agm005803460
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
366.93
ų
Cell a
6.3410
Å
Cell b
8.2761
Å
Cell c
8.2761
Å
α angle
112.99
°
β angle
102.66
°
γ angle
102.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4BiRu
Pm
8.00 · 66.7%
Bi
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-69.4696
eV
Raw total energy
-69.4696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
10.0416
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Pm5Bi2Ru Pm5Bi3 Pm5Ru2

Computed at

2023-07-31 05:12:10.617888

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: agm005803460).

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 agm005803460
data_agm005803460
_cell_length_a     6.34100
_cell_length_b     8.27606
_cell_length_c     8.27606
_cell_angle_alpha  112.99271
_cell_angle_beta   102.66305
_cell_angle_gamma  102.66304
_cell_volume       366.92996
_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 0.85125 0.64959 0.79245 1.00000
  Pm2 Pm 0.06565 0.94084 0.27827 1.00000
  Pm3 Pm 0.64875 0.20755 0.35041 1.00000
  Pm4 Pm 0.43435 0.72173 0.05916 1.00000
  Pm5 Pm 0.56565 0.27827 0.94084 1.00000
  Pm6 Pm 0.35125 0.79245 0.64959 1.00000
  Pm7 Pm 0.93435 0.05916 0.72173 1.00000
  Pm8 Pm 0.14875 0.35041 0.20755 1.00000
  Bi1 Bi 0.75000 0.62689 0.37311 1.00000
  Bi2 Bi 0.25000 0.37311 0.62689 1.00000
  Ru1 Ru 0.25000 0.99988 0.00012 1.00000
  Ru2 Ru 0.75000 0.00012 0.99988 1.00000
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