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Ca2Ga5NiRh2

Alexandria ALEX

Alex-ID: agm005140093 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Ga5NiRh2
Alex-ID
agm005140093
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
354.40
ų
Cell a
3.4503
Å
Cell b
10.1349
Å
Cell c
10.1349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga5NiRh2
Ca
4.00 · 20.0%
Ga
10.00 · 50.0%
Ni
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.4545
eV/atom
Corrected total energy
-88.3656
eV
Raw total energy
-88.3656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.5451
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaGa2Rh CaGa3Ni2 Ca2Ga5Rh3

Computed at

2022-07-14 17:38:22.169424

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: agm005140093).

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 agm005140093
data_agm005140093
_cell_length_a     3.45030
_cell_length_b     10.13488
_cell_length_c     10.13488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.40082
_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 0.68167 0.18167 1.00000
  Ca2 Ca 0.00000 0.31833 0.81833 1.00000
  Ca3 Ca 0.00000 0.18167 0.31833 1.00000
  Ca4 Ca 0.00000 0.81833 0.68167 1.00000
  Ga1 Ga 0.50000 0.18444 0.05295 1.00000
  Ga2 Ga 0.50000 0.81556 0.94705 1.00000
  Ga3 Ga 0.50000 0.05295 0.81556 1.00000
  Ga4 Ga 0.50000 0.68444 0.44705 1.00000
  Ga5 Ga 0.50000 0.94705 0.18444 1.00000
  Ga6 Ga 0.50000 0.31556 0.55295 1.00000
  Ga7 Ga 0.50000 0.55295 0.68444 1.00000
  Ga8 Ga 0.50000 0.44705 0.31556 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12285 0.62285 1.00000
  Rh2 Rh 0.00000 0.87715 0.37715 1.00000
  Rh3 Rh 0.00000 0.62285 0.87715 1.00000
  Rh4 Rh 0.00000 0.37715 0.12285 1.00000
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