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Sr3CaRh8

Alexandria ALEX

Alex-ID: agm005990556 · Space group: R3m (#160)

Basic Information

Formula
Sr3CaRh8
Alex-ID
agm005990556
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
229.58
ų
Cell a
5.4513
Å
Cell b
5.4513
Å
Cell c
9.4595
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaRh8
Sr
3.00 · 25.0%
Ca
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.2980
eV/atom
Corrected total energy
-69.4582
eV
Raw total energy
-69.4582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7960
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CaRh2 SrRh2

Computed at

2023-09-07 19:29:18.365397

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: agm005990556).

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 agm005990556
data_agm005990556
_cell_length_a     5.45132
_cell_length_b     5.45132
_cell_length_c     9.45950
_cell_angle_alpha  73.25337
_cell_angle_beta   73.25336
_cell_angle_gamma  60.00000
_cell_volume       229.57610
_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
  Sr1 Sr 0.37489 0.37489 0.87534 1.00000
  Sr2 Sr 0.99956 0.99956 0.00132 1.00000
  Sr3 Sr 0.50023 0.50023 0.49931 1.00000
  Ca1 Ca 0.87513 0.87513 0.37460 1.00000
  Rh1 Rh 0.93417 0.43719 0.19144 1.00000
  Rh2 Rh 0.44136 0.93752 0.68360 1.00000
  Rh3 Rh 0.43719 0.43719 0.19144 1.00000
  Rh4 Rh 0.93752 0.93752 0.68360 1.00000
  Rh5 Rh 0.18773 0.18773 0.43680 1.00000
  Rh6 Rh 0.68750 0.68750 0.93749 1.00000
  Rh7 Rh 0.43719 0.93417 0.19144 1.00000
  Rh8 Rh 0.93752 0.44136 0.68360 1.00000
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