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Ca2Ce(SmRh)2

Alexandria ALEX

Alex-ID: agm017333011 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce(SmRh)2
Alex-ID
agm017333011
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.02
ų
Cell a
6.6014
Å
Cell b
6.6014
Å
Cell c
9.0681
Å
α angle
62.40
°
β angle
117.60
°
γ angle
145.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce(SmRh)2
Ca
2.00 · 28.6%
Ce
1.00 · 14.3%
Sm
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.4363
eV/atom
Corrected total energy
-37.1421
eV
Raw total energy
-37.1421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
9.4782
Total magnetisation
0.7076
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Sm7Rh3 CeRh Sm5Rh3 Ca

Computed at

2025-04-30 10:40:38

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: agm017333011).

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 agm017333011
data_agm017333011
_cell_length_a     6.60141
_cell_length_b     6.60141
_cell_length_c     9.06814
_cell_angle_alpha  62.40035
_cell_angle_beta   117.59965
_cell_angle_gamma  145.64757
_cell_volume       195.01900
_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 0.33651 0.66349 0.19095 1.00000
  Ca2 Ca 0.66349 0.33651 0.80905 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.12232 0.87768 0.44314 1.00000
  Sm2 Sm 0.87768 0.12232 0.55686 1.00000
  Rh1 Rh 0.65439 0.34561 0.22552 1.00000
  Rh2 Rh 0.34561 0.65439 0.77448 1.00000
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