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Ca3Ga8Rh3

Alexandria ALEX

Alex-ID: agm003376533 · Space group: Immm (#71)

Basic Information

Formula
Ca3Ga8Rh3
Alex-ID
agm003376533
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.67
ų
Cell a
4.2571
Å
Cell b
8.2853
Å
Cell c
8.2853
Å
α angle
72.10
°
β angle
75.11
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga8Rh3
Ca
3.00 · 21.4%
Ga
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.5733
eV/atom
Corrected total energy
-60.3212
eV
Raw total energy
-60.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CaGa2Rh Ca2(Ga3Rh)3 CaGa2

Computed at

2022-02-08 23:38:38.847118

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: agm003376533).

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 agm003376533
data_agm003376533
_cell_length_a     4.25709
_cell_length_b     8.28529
_cell_length_c     8.28529
_cell_angle_alpha  72.09700
_cell_angle_beta   75.11341
_cell_angle_gamma  75.11341
_cell_volume       263.67052
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.82682 0.17318 0.17318 1.00000
  Ca3 Ca 0.17318 0.82682 0.82682 1.00000
  Ga1 Ga 0.61768 0.09549 0.66915 1.00000
  Ga2 Ga 0.38232 0.90451 0.33085 1.00000
  Ga3 Ga 0.61768 0.66915 0.09549 1.00000
  Ga4 Ga 0.38232 0.33085 0.90451 1.00000
  Ga5 Ga 0.82817 0.81023 0.53344 1.00000
  Ga6 Ga 0.17183 0.18977 0.46656 1.00000
  Ga7 Ga 0.82817 0.53344 0.81023 1.00000
  Ga8 Ga 0.17183 0.46656 0.18977 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.77364 0.22636 1.00000
  Rh3 Rh 0.00000 0.22636 0.77364 1.00000
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