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GdCd9Pd2

Alexandria ALEX

Alex-ID: agm101174697 · Space group: P6/mmm (#191)

Basic Information

Formula
GdCd9Pd2
Alex-ID
agm101174697
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
255.68
ų
Cell a
9.5358
Å
Cell b
9.5358
Å
Cell c
3.2466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCd9Pd2
Gd
1.00 · 8.3%
Cd
9.00 · 75.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-35.5350
eV
Raw total energy
-35.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.9709
Total magnetisation
7.3708
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Gd(Cd10Pd)2 Cd9Pd2 GdCd2Pd

Computed at

2025-05-20 13:05:49

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: agm101174697).

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 agm101174697
data_agm101174697
_cell_length_a     9.53578
_cell_length_b     9.53578
_cell_length_c     3.24657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99493
_cell_volume       255.67573
_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
  Gd1 Gd 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.68365 0.31635 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.68372 0.86741 0.50000 1.00000
  Cd5 Cd 0.31635 0.68365 0.50000 1.00000
  Cd6 Cd 0.86741 0.68372 0.50000 1.00000
  Cd7 Cd 0.31628 0.13259 0.50000 1.00000
  Cd8 Cd 0.00000 0.50000 0.00000 1.00000
  Cd9 Cd 0.13259 0.31628 0.50000 1.00000
  Pd1 Pd 0.83332 0.16668 0.00000 1.00000
  Pd2 Pd 0.16668 0.83332 0.00000 1.00000
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