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Ca2PmPd9

Alexandria ALEX

Alex-ID: agm005887367 · Space group: R-3m (#166)

Basic Information

Formula
Ca2PmPd9
Alex-ID
agm005887367
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.06
ų
Cell a
5.3884
Å
Cell b
5.3884
Å
Cell c
9.5133
Å
α angle
73.55
°
β angle
73.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PmPd9
Ca
2.00 · 16.7%
Pm
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.6138
eV/atom
Corrected total energy
-62.8555
eV
Raw total energy
-62.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

CaPd3 PmPd3

Computed at

2023-07-24 05:39:19.467330

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: agm005887367).

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 agm005887367
data_agm005887367
_cell_length_a     5.38839
_cell_length_b     5.38839
_cell_length_c     9.51333
_cell_angle_alpha  73.54859
_cell_angle_beta   73.54859
_cell_angle_gamma  60.00000
_cell_volume       226.05906
_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 0.85900 0.85900 0.42299 1.00000
  Ca2 Ca 0.14100 0.14100 0.57701 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66708 0.66708 0.99877 1.00000
  Pd2 Pd 0.33292 0.33292 0.00123 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.41474 0.41474 0.25314 1.00000
  Pd5 Pd 0.91738 0.41474 0.25314 1.00000
  Pd6 Pd 0.41474 0.91738 0.25314 1.00000
  Pd7 Pd 0.58526 0.58526 0.74686 1.00000
  Pd8 Pd 0.58526 0.08262 0.74686 1.00000
  Pd9 Pd 0.08262 0.58526 0.74686 1.00000
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