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PmGeBi

Alexandria ALEX

Alex-ID: agm005678914 · Space group: Cmcm (#63)

Basic Information

Formula
PmGeBi
Alex-ID
agm005678914
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.57
ų
Cell a
4.2119
Å
Cell b
4.5458
Å
Cell c
8.7899
Å
α angle
104.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGeBi
Pm
2.00 · 33.3%
Ge
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.6475
eV/atom
Corrected total energy
-30.3827
eV
Raw total energy
-30.3827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1539
eV
DOS at Fermi level
1.5964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Pm3Ge5 Bi PmBi

Computed at

2023-06-17 11:54:28.786857

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: agm005678914).

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 agm005678914
data_agm005678914
_cell_length_a     4.21193
_cell_length_b     4.54583
_cell_length_c     8.78994
_cell_angle_alpha  104.98592
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.57467
_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 0.25000 0.09477 0.18954 1.00000
  Pm2 Pm 0.75000 0.90523 0.81046 1.00000
  Ge1 Ge 0.25000 0.45117 0.90233 1.00000
  Ge2 Ge 0.75000 0.54883 0.09767 1.00000
  Bi1 Bi 0.25000 0.74768 0.49537 1.00000
  Bi2 Bi 0.75000 0.25232 0.50463 1.00000
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