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Pm2GaGePd6

Alexandria ALEX

Alex-ID: agm004921905 · Space group: C2/m (#12)

Basic Information

Formula
Pm2GaGePd6
Alex-ID
agm004921905
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.28
ų
Cell a
6.4816
Å
Cell b
6.5493
Å
Cell c
8.7198
Å
α angle
47.66
°
β angle
48.33
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2GaGePd6
Pm
2.00 · 20.0%
Ga
1.00 · 10.0%
Ge
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-55.2349
eV
Raw total energy
-55.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_414_spg12

Decomposition

Pm(Ga2Pd3)2 Pm4GaPd12 PmGePd2 PmGe2Pd3

Computed at

2022-07-23 09:04:44.738505

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: agm004921905).

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 agm004921905
data_agm004921905
_cell_length_a     6.48157
_cell_length_b     6.54928
_cell_length_c     8.71978
_cell_angle_alpha  47.66046
_cell_angle_beta   48.32540
_cell_angle_gamma  75.31797
_cell_volume       191.28018
_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 0.74962 0.25029 0.50180 1.00000
  Pm2 Pm 0.25038 0.74971 0.49819 1.00000
  Ga1 Ga 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.20142 0.29939 0.49874 1.00000
  Pd2 Pd 0.70075 0.79855 0.99951 1.00000
  Pd3 Pd 0.24889 0.75115 0.83098 1.00000
  Pd4 Pd 0.75111 0.24885 0.16902 1.00000
  Pd5 Pd 0.29925 0.20145 0.00050 1.00000
  Pd6 Pd 0.79858 0.70061 0.50126 1.00000
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