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Ca2Sm2BRh4

Alexandria ALEX

Alex-ID: agm004567945 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Sm2BRh4
Alex-ID
agm004567945
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.57
ų
Cell a
6.1965
Å
Cell b
6.1965
Å
Cell c
6.1965
Å
α angle
97.74
°
β angle
115.64
°
γ angle
115.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm2BRh4
Ca
2.00 · 22.2%
Sm
2.00 · 22.2%
B
1.00 · 11.1%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-53.8109
eV
Raw total energy
-53.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ca5Rh2 SmRh Ca5(B5Rh7)2

Computed at

2022-06-19 10:03:04.837854

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: agm004567945).

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 agm004567945
data_agm004567945
_cell_length_a     6.19651
_cell_length_b     6.19651
_cell_length_c     6.19651
_cell_angle_alpha  97.73716
_cell_angle_beta   115.63811
_cell_angle_gamma  115.63811
_cell_volume       177.57451
_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 0.69210 0.69210 1.00000
  Ca2 Ca 1.00000 0.30790 0.30790 1.00000
  Sm1 Sm 0.50000 0.75000 0.25000 1.00000
  Sm2 Sm 0.50000 0.25000 0.75000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.77733 0.22267 1.00000
  Rh2 Rh 0.55466 0.77733 0.77733 1.00000
  Rh3 Rh 0.00000 0.22267 0.77733 1.00000
  Rh4 Rh 0.44534 0.22267 0.22267 1.00000
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