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Ca2Ce2ThRh2

Alexandria ALEX

Alex-ID: agm017404641 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce2ThRh2
Alex-ID
agm017404641
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.03
ų
Cell a
6.4969
Å
Cell b
6.4969
Å
Cell c
9.2306
Å
α angle
65.96
°
β angle
114.04
°
γ angle
146.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce2ThRh2
Ca
2.00 · 28.6%
Ce
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.4380
eV/atom
Corrected total energy
-41.0632
eV
Raw total energy
-41.0632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.2076
Total magnetisation
1.9101
μB

Additional Information

Prototype ID

AB2C2D2_491_spg2

Decomposition

CeRh Ca Ce ThRh

Computed at

2025-06-07 17:25:59

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: agm017404641).

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 agm017404641
data_agm017404641
_cell_length_a     6.49686
_cell_length_b     6.49686
_cell_length_c     9.23055
_cell_angle_alpha  65.95653
_cell_angle_beta   114.04347
_cell_angle_gamma  146.21630
_cell_volume       196.02703
_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 0.11772 0.88228 0.93329 1.00000
  Ca2 Ca 0.88228 0.11772 0.06671 1.00000
  Ce1 Ce 0.32579 0.67421 0.67137 1.00000
  Ce2 Ce 0.67421 0.32579 0.32863 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.67001 0.32999 0.70086 1.00000
  Rh2 Rh 0.32999 0.67001 0.29914 1.00000
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