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Ca(SmRh)2

Alexandria ALEX

Alex-ID: agm003394792 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(SmRh)2
Alex-ID
agm003394792
Elements
3
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
250.34
ų
Cell a
4.9894
Å
Cell b
7.6540
Å
Cell c
7.6745
Å
α angle
68.33
°
β angle
70.96
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SmRh)2
Ca
2.00 · 20.0%
Sm
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.5314
eV/atom
Corrected total energy
-57.6178
eV
Raw total energy
-57.6178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
6.7793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1006_spg164

Decomposition

Ca3Rh Sm5Rh4 SmRh

Computed at

2022-02-09 21:49:38.574842

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: agm003394792).

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 agm003394792
data_agm003394792
_cell_length_a     4.98936
_cell_length_b     7.65397
_cell_length_c     7.67450
_cell_angle_alpha  68.32894
_cell_angle_beta   70.96442
_cell_angle_gamma  70.98896
_cell_volume       250.33818
_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 0.74970 0.75016 0.25014 1.00000
  Ca2 Ca 0.25030 0.24984 0.74986 1.00000
  Sm1 Sm 0.41151 0.42166 0.25479 1.00000
  Sm2 Sm 0.91221 0.92136 0.75490 1.00000
  Sm3 Sm 0.08779 0.07864 0.24510 1.00000
  Sm4 Sm 0.58848 0.57834 0.74521 1.00000
  Rh1 Rh 0.34232 0.82477 0.99198 1.00000
  Rh2 Rh 0.84201 0.32477 0.49191 1.00000
  Rh3 Rh 0.65768 0.17523 0.00802 1.00000
  Rh4 Rh 0.15799 0.67523 0.50809 1.00000
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