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CaLa2(DyRh)2

Alexandria ALEX

Alex-ID: agm025284579 · Space group: C2/m (#12)

Basic Information

Formula
CaLa2(DyRh)2
Alex-ID
agm025284579
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.84
ų
Cell a
7.1952
Å
Cell b
7.1952
Å
Cell c
7.9188
Å
α angle
66.73
°
β angle
113.27
°
γ angle
146.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2(DyRh)2
Ca
1.00 · 14.3%
La
2.00 · 28.6%
Dy
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-39.0934
eV
Raw total energy
-39.0934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
7.0982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Dy5Rh3 La7Rh3 Dy7Rh3 Ca

Computed at

2025-06-09 17:56:57

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: agm025284579).

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 agm025284579
data_agm025284579
_cell_length_a     7.19524
_cell_length_b     7.19524
_cell_length_c     7.91883
_cell_angle_alpha  66.73185
_cell_angle_beta   113.26815
_cell_angle_gamma  146.36631
_cell_volume       206.83618
_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 0.00000 0.50000 1.00000
  La1 La 0.60766 0.39234 0.23080 1.00000
  La2 La 0.39234 0.60766 0.76920 1.00000
  Dy1 Dy 0.68113 0.31887 0.81981 1.00000
  Dy2 Dy 0.31887 0.68113 0.18019 1.00000
  Rh1 Rh 0.09177 0.90823 0.94797 1.00000
  Rh2 Rh 0.90823 0.09177 0.05203 1.00000
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