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In4GePd7

Alexandria ALEX

Alex-ID: agm003664561 · Space group: C2/m (#12)

Basic Information

Formula
In4GePd7
Alex-ID
agm003664561
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.57
ų
Cell a
4.7913
Å
Cell b
8.9895
Å
Cell c
5.9249
Å
α angle
78.12
°
β angle
66.15
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4GePd7
In
4.00 · 33.3%
Ge
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.3546
eV/atom
Corrected total energy
-56.3013
eV
Raw total energy
-56.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
4.5063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_92_spg12

Decomposition

In3Pd5 GePd2 InPd

Computed at

2022-04-20 08:27:12.109334

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: agm003664561).

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 agm003664561
data_agm003664561
_cell_length_a     4.79133
_cell_length_b     8.98953
_cell_length_c     5.92493
_cell_angle_alpha  78.12078
_cell_angle_beta   66.15044
_cell_angle_gamma  74.54417
_cell_volume       223.56840
_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 0.58903 0.23205 0.58988 1.00000
  In2 In 0.41097 0.76795 0.41012 1.00000
  In3 In 0.76255 0.66776 0.80713 1.00000
  In4 In 0.23745 0.33224 0.19287 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.80280 0.92581 0.46858 1.00000
  Pd2 Pd 0.19720 0.07419 0.53142 1.00000
  Pd3 Pd 0.08141 0.70707 0.13011 1.00000
  Pd4 Pd 0.91859 0.29293 0.86989 1.00000
  Pd5 Pd 0.36373 0.51510 0.75743 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.63627 0.48490 0.24257 1.00000
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