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Ca2Ce2PrDy2

Alexandria ALEX

Alex-ID: agm011363920 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce2PrDy2
Alex-ID
agm011363920
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.93
ų
Cell a
8.2420
Å
Cell b
8.2420
Å
Cell c
9.0547
Å
α angle
67.95
°
β angle
67.95
°
γ angle
25.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce2PrDy2
Ca
2.00 · 28.6%
Ce
2.00 · 28.6%
Pr
1.00 · 14.3%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
0.1480
eV/atom
Corrected total energy
-28.8274
eV
Raw total energy
-28.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
15.9783
Total magnetisation
2.6629
μB

Additional Information

Prototype ID

AB2C2D2_442_spg12

Decomposition

Ca Pr Ce PrDy5

Computed at

2024-05-28 10:18:04.950623

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: agm011363920).

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 agm011363920
data_agm011363920
_cell_length_a     8.24199
_cell_length_b     8.24199
_cell_length_c     9.05475
_cell_angle_alpha  67.95374
_cell_angle_beta   67.95374
_cell_angle_gamma  24.99601
_cell_volume       239.93349
_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 0.35966 0.35966 0.92825 1.00000
  Ca2 Ca 0.64034 0.64034 0.07175 1.00000
  Ce1 Ce 0.07672 0.07672 0.77477 1.00000
  Ce2 Ce 0.92328 0.92328 0.22523 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.21680 0.21680 0.36917 1.00000
  Dy2 Dy 0.78320 0.78320 0.63083 1.00000
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