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Ca4Ga5Rh3

Alexandria ALEX

Alex-ID: agm005693569 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Ga5Rh3
Alex-ID
agm005693569
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.40
ų
Cell a
4.7248
Å
Cell b
6.0228
Å
Cell c
10.1884
Å
α angle
85.52
°
β angle
76.59
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ga5Rh3
Ca
4.00 · 33.3%
Ga
5.00 · 41.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.5288
eV/atom
Corrected total energy
-51.5547
eV
Raw total energy
-51.5547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.4631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

Ca2Ga3Rh CaGaRh

Computed at

2023-06-29 12:15:14.618802

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: agm005693569).

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 agm005693569
data_agm005693569
_cell_length_a     4.72479
_cell_length_b     6.02282
_cell_length_c     10.18837
_cell_angle_alpha  85.52367
_cell_angle_beta   76.59272
_cell_angle_gamma  66.90599
_cell_volume       259.39665
_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 0.14185 0.70118 0.01513 1.00000
  Ca2 Ca 0.19360 0.95759 0.65520 1.00000
  Ca3 Ca 0.80640 0.04241 0.34480 1.00000
  Ca4 Ca 0.85815 0.29882 0.98487 1.00000
  Ga1 Ga 0.58233 0.96378 0.87155 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.56880 0.61001 0.25238 1.00000
  Ga4 Ga 0.43120 0.38999 0.74762 1.00000
  Ga5 Ga 0.41767 0.03622 0.12845 1.00000
  Rh1 Rh 0.16060 0.42067 0.25812 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.83940 0.57933 0.74188 1.00000
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