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CaSm2HoRh4

Alexandria ALEX

Alex-ID: agm024637026 · Space group: R-3m (#166)

Basic Information

Formula
CaSm2HoRh4
Alex-ID
agm024637026
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.31
ų
Cell a
8.4665
Å
Cell b
8.4665
Å
Cell c
8.4665
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm2HoRh4
Ca
1.00 · 12.5%
Sm
2.00 · 25.0%
Ho
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.6957
eV/atom
Corrected total energy
-50.9993
eV
Raw total energy
-50.9993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

CaHo5Rh6 Ca5Rh2 SmRh2 SmRh

Computed at

2025-07-01 17:12:33

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: agm024637026).

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 agm024637026
data_agm024637026
_cell_length_a     8.46645
_cell_length_b     8.46645
_cell_length_c     8.46645
_cell_angle_alpha  33.57250
_cell_angle_beta   33.57250
_cell_angle_gamma  33.57250
_cell_volume       165.30865
_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 0.00000 1.00000
  Sm1 Sm 0.25218 0.25218 0.25218 1.00000
  Sm2 Sm 0.74782 0.74782 0.74782 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.87167 0.87167 0.87167 1.00000
  Rh2 Rh 0.62078 0.62078 0.62078 1.00000
  Rh3 Rh 0.12833 0.12833 0.12833 1.00000
  Rh4 Rh 0.37922 0.37922 0.37922 1.00000
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