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Pm3HoBi2

Alexandria ALEX

Alex-ID: agm003423933 · Space group: Ibam (#72)

Basic Information

Formula
Pm3HoBi2
Alex-ID
agm003423933
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
425.62
ų
Cell a
7.1267
Å
Cell b
8.0261
Å
Cell c
9.1744
Å
α angle
115.94
°
β angle
112.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3HoBi2
Pm
6.00 · 50.0%
Ho
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
-0.3995
eV/atom
Corrected total energy
-57.9790
eV
Raw total energy
-57.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.1406
Total magnetisation
1.1879
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Pm3Ho2Bi3 Pm5Bi3 Ho

Computed at

2022-02-13 22:29:40.149431

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: agm003423933).

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 agm003423933
data_agm003423933
_cell_length_a     7.12672
_cell_length_b     8.02611
_cell_length_c     9.17442
_cell_angle_alpha  115.93923
_cell_angle_beta   112.85508
_cell_angle_gamma  90.00000
_cell_volume       425.62176
_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 0.25000 0.00000 1.00000
  Pm2 Pm 0.50000 0.75000 0.00000 1.00000
  Pm3 Pm 0.79918 0.04918 0.59836 1.00000
  Pm4 Pm 0.20082 0.45082 0.40164 1.00000
  Pm5 Pm 0.20082 0.95082 0.40164 1.00000
  Pm6 Pm 0.79918 0.54918 0.59836 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.51733 0.35243 0.70487 1.00000
  Bi2 Bi 0.81246 0.14757 0.29513 1.00000
  Bi3 Bi 0.18754 0.85243 0.70487 1.00000
  Bi4 Bi 0.48267 0.64757 0.29513 1.00000
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