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Pm2InGa2Pd5

Alexandria ALEX

Alex-ID: agm005141035 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2InGa2Pd5
Alex-ID
agm005141035
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
382.83
ų
Cell a
3.7561
Å
Cell b
10.0955
Å
Cell c
10.0955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2InGa2Pd5
Pm
4.00 · 20.0%
In
2.00 · 10.0%
Ga
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.7077
eV/atom
Corrected total energy
-102.7405
eV
Raw total energy
-102.7405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PmInPd2 Pm(Ga2Pd3)2 Pm2Ga5Pd3 PmGaPd2

Computed at

2022-07-14 19:32:16.253197

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: agm005141035).

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 agm005141035
data_agm005141035
_cell_length_a     3.75614
_cell_length_b     10.09554
_cell_length_c     10.09554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.82586
_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 0.00000 0.67708 0.17708 1.00000
  Pm2 Pm 0.00000 0.32292 0.82292 1.00000
  Pm3 Pm 0.00000 0.17708 0.32292 1.00000
  Pm4 Pm 0.00000 0.82292 0.67708 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12105 0.62105 1.00000
  Ga2 Ga 0.00000 0.87895 0.37895 1.00000
  Ga3 Ga 0.00000 0.62105 0.87895 1.00000
  Ga4 Ga 0.00000 0.37895 0.12105 1.00000
  Pd1 Pd 0.50000 0.21075 0.06253 1.00000
  Pd2 Pd 0.50000 0.78925 0.93747 1.00000
  Pd3 Pd 0.50000 0.06253 0.78925 1.00000
  Pd4 Pd 0.50000 0.71075 0.43747 1.00000
  Pd5 Pd 0.50000 0.93747 0.21075 1.00000
  Pd6 Pd 0.50000 0.28925 0.56253 1.00000
  Pd7 Pd 0.50000 0.56253 0.71075 1.00000
  Pd8 Pd 0.50000 0.43747 0.28925 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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