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Ca2PrCd6

Alexandria ALEX

Alex-ID: agm005605030 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca2PrCd6
Alex-ID
agm005605030
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
236.76
ų
Cell a
3.5570
Å
Cell b
8.7669
Å
Cell c
8.7669
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrCd6
Ca
2.00 · 22.2%
Pr
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.3282
eV/atom
Corrected total energy
-17.2835
eV
Raw total energy
-17.2835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6643
Total magnetisation
0.0849
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Ca2PrCd6

Computed at

2023-07-06 12:31:59.488963

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: agm005605030).

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 agm005605030
data_agm005605030
_cell_length_a     3.55699
_cell_length_b     8.76687
_cell_length_c     8.76688
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.75732
_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 0.33333 0.66667 1.00000
  Ca2 Ca 1.00000 0.66667 0.33333 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.50000 0.33532 0.33531 1.00000
  Cd2 Cd 0.50000 0.66468 0.66468 1.00000
  Cd3 Cd 0.50000 1.00000 0.66468 1.00000
  Cd4 Cd 0.50000 0.66468 1.00000 1.00000
  Cd5 Cd 0.50000 0.33532 1.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.33531 1.00000
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