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Pm10(GaBi)3

Alexandria ALEX

Alex-ID: agm005670184 · Space group: P-62m (#189)

Basic Information

Formula
Pm10(GaBi)3
Alex-ID
agm005670184
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
488.22
ų
Cell a
6.7584
Å
Cell b
9.1331
Å
Cell c
9.1331
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm10(GaBi)3
Pm
10.00 · 62.5%
Ga
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.5845
eV/atom
Corrected total energy
-77.5888
eV
Raw total energy
-77.5888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Pm5Ga2Bi Pm5Bi3

Computed at

2023-06-19 14:34:31.749472

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: agm005670184).

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 agm005670184
data_agm005670184
_cell_length_a     6.75841
_cell_length_b     9.13315
_cell_length_c     9.13315
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       488.22023
_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 0.23751 0.66667 0.33333 1.00000
  Pm2 Pm 0.23751 0.33333 0.66667 1.00000
  Pm3 Pm 0.76249 0.33333 0.66667 1.00000
  Pm4 Pm 0.76249 0.66667 0.33333 1.00000
  Pm5 Pm 0.50000 0.00000 0.76126 1.00000
  Pm6 Pm 0.50000 0.76126 1.00000 1.00000
  Pm7 Pm 0.50000 0.23874 0.23874 1.00000
  Pm8 Pm 0.00000 0.00000 0.23836 1.00000
  Pm9 Pm 0.00000 0.23836 0.00000 1.00000
  Pm10 Pm 0.00000 0.76164 0.76164 1.00000
  Ga1 Ga 0.00000 0.00000 0.60502 1.00000
  Ga2 Ga 0.00000 0.60502 1.00000 1.00000
  Ga3 Ga 0.00000 0.39498 0.39498 1.00000
  Bi1 Bi 0.50000 0.00000 0.39665 1.00000
  Bi2 Bi 0.50000 0.39665 0.00000 1.00000
  Bi3 Bi 0.50000 0.60335 0.60335 1.00000
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