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CaPr3Cd2

Alexandria ALEX

Alex-ID: agm005608964 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CaPr3Cd2
Alex-ID
agm005608964
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
380.59
ų
Cell a
5.4712
Å
Cell b
7.0492
Å
Cell c
9.8682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3Cd2
Ca
2.00 · 16.7%
Pr
6.00 · 50.0%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.2027
eV/atom
Corrected total energy
-38.8342
eV
Raw total energy
-38.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

CaPrCd2 Pr

Computed at

2023-08-07 07:27:46.495001

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: agm005608964).

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 agm005608964
data_agm005608964
_cell_length_a     5.47123
_cell_length_b     7.04922
_cell_length_c     9.86818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.59498
_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 0.50000 0.51673 0.53892 1.00000
  Ca2 Ca 0.50000 0.01673 0.46108 1.00000
  Pr1 Pr 0.00000 0.48575 0.95581 1.00000
  Pr2 Pr 0.00000 0.98575 0.04419 1.00000
  Pr3 Pr 0.50000 0.68650 0.17229 1.00000
  Pr4 Pr 0.50000 0.18650 0.82771 1.00000
  Pr5 Pr 0.00000 0.31132 0.32565 1.00000
  Pr6 Pr 0.00000 0.81132 0.67435 1.00000
  Cd1 Cd 0.50000 0.72345 0.84535 1.00000
  Cd2 Cd 0.50000 0.22345 0.15465 1.00000
  Cd3 Cd 0.00000 0.27626 0.65092 1.00000
  Cd4 Cd 0.00000 0.77626 0.34908 1.00000
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