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CaPrCd

Alexandria ALEX

Alex-ID: agm005686526 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CaPrCd
Alex-ID
agm005686526
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
189.66
ų
Cell a
5.5693
Å
Cell b
5.5693
Å
Cell c
7.0614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrCd
Ca
2.00 · 33.3%
Pr
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-16.6040
eV
Raw total energy
-16.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3854
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

CaPrCd2 Ca5Cd3 Pr

Computed at

2023-06-17 01:26:50.029960

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: agm005686526).

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 agm005686526
data_agm005686526
_cell_length_a     5.56934
_cell_length_b     5.56934
_cell_length_c     7.06141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01093
_cell_volume       189.66221
_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 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33324 0.16676 0.75000 1.00000
  Pr2 Pr 0.66676 0.83324 0.25000 1.00000
  Cd1 Cd 0.66655 0.83345 0.75000 1.00000
  Cd2 Cd 0.33345 0.16655 0.25000 1.00000
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