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Pm4BiIr

Alexandria ALEX

Alex-ID: agm003736635 · Space group: C2/c (#15)

Basic Information

Formula
Pm4BiIr
Alex-ID
agm003736635
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.36
ų
Cell a
6.1910
Å
Cell b
8.7566
Å
Cell c
8.3630
Å
α angle
114.61
°
β angle
102.62
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4BiIr
Pm
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.5643
eV/atom
Corrected total energy
-70.2600
eV
Raw total energy
-70.2600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
13.1680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Pm5Bi2Ir Pm5Ir2 Pm5Bi3

Computed at

2022-05-02 08:31:31.058069

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: agm003736635).

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 agm003736635
data_agm003736635
_cell_length_a     6.19103
_cell_length_b     8.75660
_cell_length_c     8.36296
_cell_angle_alpha  114.60523
_cell_angle_beta   102.62467
_cell_angle_gamma  106.83024
_cell_volume       363.36396
_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 0.04920 0.20520 0.85588 1.00000
  Pm2 Pm 0.78247 0.71290 0.64986 1.00000
  Pm3 Pm 0.30669 0.65069 0.85588 1.00000
  Pm4 Pm 0.36740 0.93696 0.64986 1.00000
  Pm5 Pm 0.63260 0.06304 0.35014 1.00000
  Pm6 Pm 0.69331 0.34931 0.14412 1.00000
  Pm7 Pm 0.21753 0.28710 0.35014 1.00000
  Pm8 Pm 0.95080 0.79480 0.14412 1.00000
  Bi1 Bi 0.37474 0.62474 0.24948 1.00000
  Bi2 Bi 0.62526 0.37526 0.75052 1.00000
  Ir1 Ir 0.24998 0.99998 0.99997 1.00000
  Ir2 Ir 0.75002 0.00002 0.00003 1.00000
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