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GaGePd14

Alexandria ALEX

Alex-ID: agm005807309 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
GaGePd14
Alex-ID
agm005807309
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
245.14
ų
Cell a
5.5130
Å
Cell b
5.5130
Å
Cell c
8.9978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaGePd14
Ga
1.00 · 6.3%
Ge
1.00 · 6.3%
Pd
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-83.3072
eV
Raw total energy
-83.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

Ga5Pd13 GePd5 Pd

Computed at

2023-07-18 18:23:41.756089

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: agm005807309).

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 agm005807309
data_agm005807309
_cell_length_a     5.51302
_cell_length_b     5.51302
_cell_length_c     8.99779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.31214
_cell_volume       245.13922
_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
  Ga1 Ga 0.56868 0.43132 0.50000 1.00000
  Ge1 Ge 0.06556 0.93444 0.50000 1.00000
  Pd1 Pd 0.18632 0.81368 0.00000 1.00000
  Pd2 Pd 0.68369 0.31631 0.00000 1.00000
  Pd3 Pd 0.07887 0.41883 0.50000 1.00000
  Pd4 Pd 0.18731 0.31069 0.00000 1.00000
  Pd5 Pd 0.58117 0.92113 0.50000 1.00000
  Pd6 Pd 0.68931 0.81269 0.00000 1.00000
  Pd7 Pd 0.36656 0.12788 0.73006 1.00000
  Pd8 Pd 0.36656 0.12788 0.26994 1.00000
  Pd9 Pd 0.87212 0.63344 0.73006 1.00000
  Pd10 Pd 0.87212 0.63344 0.26994 1.00000
  Pd11 Pd 0.37219 0.62781 0.75357 1.00000
  Pd12 Pd 0.37219 0.62781 0.24643 1.00000
  Pd13 Pd 0.86867 0.13133 0.75483 1.00000
  Pd14 Pd 0.86867 0.13133 0.24517 1.00000
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