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Ga2Ag5Pd12

Alexandria ALEX

Alex-ID: agm003370333 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Ag5Pd12
Alex-ID
agm003370333
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.02
ų
Cell a
7.6503
Å
Cell b
7.4168
Å
Cell c
6.4212
Å
α angle
91.44
°
β angle
90.00
°
γ angle
121.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag5Pd12
Ga
2.00 · 10.5%
Ag
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-85.0344
eV
Raw total energy
-85.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Ga5Pd13 AgPd Pd

Computed at

2022-02-06 20:27:40.732261

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: agm003370333).

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 agm003370333
data_agm003370333
_cell_length_a     7.65032
_cell_length_b     7.41681
_cell_length_c     6.42124
_cell_angle_alpha  91.44128
_cell_angle_beta   90.00000
_cell_angle_gamma  121.04706
_cell_volume       312.01811
_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 0.71092 0.00000 1.00000 1.00000
  Ga2 Ga 0.28908 1.00000 0.00000 1.00000
  Ag1 Ag 0.23928 0.47857 0.57861 1.00000
  Ag2 Ag 0.30165 0.60331 0.00808 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.69835 0.39669 0.99192 1.00000
  Ag5 Ag 0.76072 0.52143 0.42139 1.00000
  Pd1 Pd 0.90949 0.81897 0.10612 1.00000
  Pd2 Pd 0.03643 0.69389 0.75540 1.00000
  Pd3 Pd 0.65746 0.69389 0.75540 1.00000
  Pd4 Pd 0.17619 0.75679 0.33887 1.00000
  Pd5 Pd 0.58059 0.75679 0.33887 1.00000
  Pd6 Pd 0.45068 0.90136 0.69548 1.00000
  Pd7 Pd 0.54932 0.09864 0.30452 1.00000
  Pd8 Pd 0.82381 0.24321 0.66113 1.00000
  Pd9 Pd 0.41941 0.24321 0.66113 1.00000
  Pd10 Pd 0.96357 0.30611 0.24460 1.00000
  Pd11 Pd 0.34254 0.30611 0.24460 1.00000
  Pd12 Pd 0.09051 0.18103 0.89388 1.00000
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