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Ca5PrCd6

Alexandria ALEX

Alex-ID: agm063912876 · Space group: Immm (#71)

Basic Information

Formula
Ca5PrCd6
Alex-ID
agm063912876
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.02
ų
Cell a
9.4285
Å
Cell b
9.4285
Å
Cell c
9.4285
Å
α angle
146.44
°
β angle
131.85
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5PrCd6
Ca
5.00 · 41.7%
Pr
1.00 · 8.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3564
eV/atom
Corrected total energy
-24.6122
eV
Raw total energy
-24.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca3PrCd4 CaCd

Computed at

2024-11-01 15:04:46.284171

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: agm063912876).

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 agm063912876
data_agm063912876
_cell_length_a     9.42852
_cell_length_b     9.42852
_cell_length_c     9.42852
_cell_angle_alpha  146.43620
_cell_angle_beta   131.85144
_cell_angle_gamma  59.96875
_cell_volume       342.02319
_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 0.16754 0.66754 0.50000 1.00000
  Ca2 Ca 0.33426 0.33426 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.66574 0.66574 0.00000 1.00000
  Ca5 Ca 0.83246 0.33246 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.08152 0.83300 0.24852 1.00000
  Cd2 Cd 0.58448 0.83300 0.75148 1.00000
  Cd3 Cd 0.24796 0.50000 0.74796 1.00000
  Cd4 Cd 0.75204 0.50000 0.25204 1.00000
  Cd5 Cd 0.41552 0.16700 0.24852 1.00000
  Cd6 Cd 0.91848 0.16700 0.75148 1.00000
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