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In5(GaPd6)2

Alexandria ALEX

Alex-ID: agm003370606 · Space group: C2/m (#12)

Basic Information

Formula
In5(GaPd6)2
Alex-ID
agm003370606
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.92
ų
Cell a
5.6520
Å
Cell b
9.3855
Å
Cell c
9.4600
Å
α angle
128.43
°
β angle
90.00
°
γ angle
107.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(GaPd6)2
In
5.00 · 26.3%
Ga
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2285
eV/atom
Formation energy
-0.3178
eV/atom
Corrected total energy
-88.2589
eV
Raw total energy
-88.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_103_spg12

Decomposition

In3Pd5 GaPd2 In2GaPd5

Computed at

2022-02-06 20:41:55.329886

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: agm003370606).

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 agm003370606
data_agm003370606
_cell_length_a     5.65201
_cell_length_b     9.38546
_cell_length_c     9.46001
_cell_angle_alpha  128.42938
_cell_angle_beta   90.00000
_cell_angle_gamma  107.52397
_cell_volume       362.91624
_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
  In1 In 0.30004 0.60007 0.62271 1.00000
  In2 In 0.32599 0.65197 0.16004 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.67401 0.34803 0.83996 1.00000
  In5 In 0.69996 0.39993 0.37729 1.00000
  Ga1 Ga 0.74915 0.00000 1.00000 1.00000
  Ga2 Ga 0.25085 1.00000 0.00000 1.00000
  Pd1 Pd 0.00653 0.01307 0.22545 1.00000
  Pd2 Pd 0.07985 0.66491 0.91723 1.00000
  Pd3 Pd 0.58506 0.66491 0.91723 1.00000
  Pd4 Pd 0.10198 0.70009 0.44041 1.00000
  Pd5 Pd 0.59812 0.70009 0.44041 1.00000
  Pd6 Pd 0.49658 0.99315 0.76904 1.00000
  Pd7 Pd 0.50342 0.00685 0.23096 1.00000
  Pd8 Pd 0.89802 0.29991 0.55959 1.00000
  Pd9 Pd 0.40188 0.29991 0.55959 1.00000
  Pd10 Pd 0.92015 0.33509 0.08277 1.00000
  Pd11 Pd 0.41494 0.33509 0.08277 1.00000
  Pd12 Pd 0.99347 0.98693 0.77455 1.00000
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