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Pm3Ga3Pd8

Alexandria ALEX

Alex-ID: agm008602876 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Ga3Pd8
Alex-ID
agm008602876
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.40
ų
Cell a
8.3122
Å
Cell b
8.3122
Å
Cell c
9.0092
Å
α angle
56.71
°
β angle
56.71
°
γ angle
31.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga3Pd8
Pm
3.00 · 21.4%
Ga
3.00 · 21.4%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.8032
eV/atom
Corrected total energy
-76.1270
eV
Raw total energy
-76.1270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
6.9344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

PmGaPd2 Pm(Ga2Pd3)2 Pm4GaPd12

Computed at

2024-05-11 07:20:57.812698

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: agm008602876).

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 agm008602876
data_agm008602876
_cell_length_a     8.31224
_cell_length_b     8.31224
_cell_length_c     9.00923
_cell_angle_alpha  56.71489
_cell_angle_beta   56.71489
_cell_angle_gamma  31.11864
_cell_volume       264.39754
_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 0.70601 0.70601 0.27063 1.00000
  Pm2 Pm 0.29399 0.29399 0.72937 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.33121 0.33121 0.33382 1.00000
  Ga3 Ga 0.66879 0.66879 0.66618 1.00000
  Pd1 Pd 0.87325 0.87325 0.84165 1.00000
  Pd2 Pd 0.12675 0.12675 0.15835 1.00000
  Pd3 Pd 0.13058 0.13058 0.57957 1.00000
  Pd4 Pd 0.86942 0.86942 0.42043 1.00000
  Pd5 Pd 0.49775 0.49775 0.32987 1.00000
  Pd6 Pd 0.50225 0.50225 0.67013 1.00000
  Pd7 Pd 0.65611 0.65611 0.95621 1.00000
  Pd8 Pd 0.34389 0.34389 0.04379 1.00000
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