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PmBiH

Alexandria ALEX

Alex-ID: agm003598415 · Space group: I4/mmm (#139)

Basic Information

Formula
PmBiH
Alex-ID
agm003598415
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.12
ų
Cell a
4.5476
Å
Cell b
4.5474
Å
Cell c
7.6734
Å
α angle
72.78
°
β angle
72.78
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBiH
Pm
2.00 · 33.3%
Bi
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.4423
eV/atom
Corrected total energy
-26.3966
eV
Raw total energy
-26.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.4548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_696_spg139

Decomposition

PmBi PmH3 Bi

Computed at

2022-03-07 04:09:35.919877

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: agm003598415).

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 agm003598415
data_agm003598415
_cell_length_a     4.54756
_cell_length_b     4.54743
_cell_length_c     7.67341
_cell_angle_alpha  72.78240
_cell_angle_beta   72.78013
_cell_angle_gamma  89.95618
_cell_volume       144.12116
_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 0.23406 0.17426 0.44886 1.00000
  Pm2 Pm 0.57438 0.51458 0.76813 1.00000
  Bi1 Bi 0.40422 0.84438 0.10850 1.00000
  Bi2 Bi 0.90422 0.34437 0.10850 1.00000
  H1 H 0.15423 0.59452 0.60849 1.00000
  H2 H 0.65423 0.09442 0.60851 1.00000
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