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Ca2Ga2CuPd5

Alexandria ALEX

Alex-ID: agm005138948 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Ga2CuPd5
Alex-ID
agm005138948
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
353.51
ų
Cell a
3.6116
Å
Cell b
9.8935
Å
Cell c
9.8935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga2CuPd5
Ca
4.00 · 20.0%
Ga
4.00 · 20.0%
Cu
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.5888
eV/atom
Corrected total energy
-92.1505
eV
Raw total energy
-92.1505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ca3Ga2Pd7 CaGa2Pd3 Cu

Computed at

2022-07-14 16:33:17.939409

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: agm005138948).

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 agm005138948
data_agm005138948
_cell_length_a     3.61159
_cell_length_b     9.89352
_cell_length_c     9.89352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.50855
_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
  Ca1 Ca 0.00000 0.67404 0.17404 1.00000
  Ca2 Ca 0.00000 0.32596 0.82596 1.00000
  Ca3 Ca 0.00000 0.17404 0.32596 1.00000
  Ca4 Ca 0.00000 0.82596 0.67404 1.00000
  Ga1 Ga 0.00000 0.12628 0.62628 1.00000
  Ga2 Ga 0.00000 0.87372 0.37372 1.00000
  Ga3 Ga 0.00000 0.62628 0.87372 1.00000
  Ga4 Ga 0.00000 0.37372 0.12628 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.19890 0.06458 1.00000
  Pd2 Pd 0.50000 0.80110 0.93542 1.00000
  Pd3 Pd 0.50000 0.06458 0.80110 1.00000
  Pd4 Pd 0.50000 0.69890 0.43542 1.00000
  Pd5 Pd 0.50000 0.93542 0.19890 1.00000
  Pd6 Pd 0.50000 0.30110 0.56458 1.00000
  Pd7 Pd 0.50000 0.56458 0.69890 1.00000
  Pd8 Pd 0.50000 0.43542 0.30110 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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