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In2Ge3As6Pd

Alexandria ALEX

Alex-ID: agm071106502 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
In2Ge3As6Pd
Alex-ID
agm071106502
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,432.97
ų
Cell a
11.2740
Å
Cell b
11.2740
Å
Cell c
11.2740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ge3As6Pd
In
8.00 · 16.7%
Ge
12.00 · 25.0%
As
24.00 · 50.0%
Pd
4.00 · 8.3%

Energy & Stability

Energy above hull
0.2913
eV/atom
Formation energy
0.1132
eV/atom
Corrected total energy
-204.4895
eV
Raw total energy
-204.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
24.6952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_635_spg212

Decomposition

GeAs2 GePd InAs

Computed at

2024-08-06 20:25:54.289323

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: agm071106502).

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 agm071106502
data_agm071106502
_cell_length_a     11.27403
_cell_length_b     11.27403
_cell_length_c     11.27403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1432.97245
_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 0.04447 0.04447 0.04447 1.00000
  In2 In 0.45553 0.95553 0.54447 1.00000
  In3 In 0.95553 0.54447 0.45553 1.00000
  In4 In 0.54447 0.45553 0.95553 1.00000
  In5 In 0.29447 0.79447 0.70553 1.00000
  In6 In 0.20553 0.20553 0.20553 1.00000
  In7 In 0.79447 0.70553 0.29447 1.00000
  In8 In 0.70553 0.29447 0.79447 1.00000
  Ge1 Ge 0.62500 0.13898 0.11102 1.00000
  Ge2 Ge 0.87500 0.86102 0.61102 1.00000
  Ge3 Ge 0.37500 0.63898 0.38898 1.00000
  Ge4 Ge 0.12500 0.36102 0.88898 1.00000
  Ge5 Ge 0.11102 0.62500 0.13898 1.00000
  Ge6 Ge 0.61102 0.87500 0.86102 1.00000
  Ge7 Ge 0.38898 0.37500 0.63898 1.00000
  Ge8 Ge 0.88898 0.12500 0.36102 1.00000
  Ge9 Ge 0.13898 0.11102 0.62500 1.00000
  Ge10 Ge 0.86102 0.61102 0.87500 1.00000
  Ge11 Ge 0.63898 0.38898 0.37500 1.00000
  Ge12 Ge 0.36102 0.88898 0.12500 1.00000
  As1 As 0.38968 0.89774 0.89422 1.00000
  As2 As 0.11032 0.10226 0.39422 1.00000
  As3 As 0.61032 0.39774 0.60578 1.00000
  As4 As 0.88968 0.60226 0.10578 1.00000
  As5 As 0.89422 0.38968 0.89774 1.00000
  As6 As 0.39422 0.11032 0.10226 1.00000
  As7 As 0.60578 0.61032 0.39774 1.00000
  As8 As 0.10578 0.88968 0.60226 1.00000
  As9 As 0.89774 0.89422 0.38968 1.00000
  As10 As 0.10226 0.39422 0.11032 1.00000
  As11 As 0.39774 0.60578 0.61032 1.00000
  As12 As 0.60226 0.10578 0.88968 1.00000
  As13 As 0.14774 0.13968 0.85578 1.00000
  As14 As 0.35226 0.86032 0.35578 1.00000
  As15 As 0.64774 0.36032 0.14422 1.00000
  As16 As 0.85226 0.63968 0.64422 1.00000
  As17 As 0.63968 0.64422 0.85226 1.00000
  As18 As 0.36032 0.14422 0.64774 1.00000
  As19 As 0.86032 0.35578 0.35226 1.00000
  As20 As 0.13968 0.85578 0.14774 1.00000
  As21 As 0.14422 0.64774 0.36032 1.00000
  As22 As 0.64422 0.85226 0.63968 1.00000
  As23 As 0.85578 0.14774 0.13968 1.00000
  As24 As 0.35578 0.35226 0.86032 1.00000
  Pd1 Pd 0.62500 0.62500 0.62500 1.00000
  Pd2 Pd 0.87500 0.37500 0.12500 1.00000
  Pd3 Pd 0.37500 0.12500 0.87500 1.00000
  Pd4 Pd 0.12500 0.87500 0.37500 1.00000
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