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PmGa3Pd2

Alexandria ALEX

Alex-ID: agm005671035 · Space group: Immm (#71)

Basic Information

Formula
PmGa3Pd2
Alex-ID
agm005671035
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.99
ų
Cell a
4.3563
Å
Cell b
7.5798
Å
Cell c
8.1721
Å
α angle
117.63
°
β angle
105.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa3Pd2
Pm
2.00 · 16.7%
Ga
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.6667
eV/atom
Corrected total energy
-56.4493
eV
Raw total energy
-56.4493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
3.5893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_899_spg71

Decomposition

Pm2Ga5Pd3 GaPd

Computed at

2023-08-17 23:59:10.131673

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: agm005671035).

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 agm005671035
data_agm005671035
_cell_length_a     4.35625
_cell_length_b     7.57979
_cell_length_c     8.17207
_cell_angle_alpha  117.62839
_cell_angle_beta   105.45803
_cell_angle_gamma  89.99999
_cell_volume       227.99414
_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 0.13360 0.13333 0.26720 1.00000
  Pm2 Pm 0.86640 0.86667 0.73280 1.00000
  Ga1 Ga 0.67401 0.47124 0.34802 1.00000
  Ga2 Ga 0.00029 0.33911 0.00057 1.00000
  Ga3 Ga 0.32624 0.12386 0.65249 1.00000
  Ga4 Ga 0.67376 0.87614 0.34751 1.00000
  Ga5 Ga 0.99971 0.66089 0.99943 1.00000
  Ga6 Ga 0.32599 0.52876 0.65198 1.00000
  Pd1 Pd 0.50010 0.18088 0.00020 1.00000
  Pd2 Pd 0.49990 0.81912 0.99980 1.00000
  Pd3 Pd 0.19007 0.69005 0.38015 1.00000
  Pd4 Pd 0.80993 0.30995 0.61985 1.00000
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