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CaNi3Rh2

Alexandria ALEX

Alex-ID: agm002141990 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CaNi3Rh2
Alex-ID
agm002141990
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
91.27
ų
Cell a
4.1753
Å
Cell b
5.0241
Å
Cell c
5.0241
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi3Rh2
Ni
3.00 · 50.0%
Ca
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.0903
eV/atom
Corrected total energy
-34.5983
eV
Raw total energy
-34.5983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.2162
Total magnetisation
1.6872
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ni CaRh2

Computed at

2023-03-24 17:36:46.733478

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: agm002141990).

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 agm002141990
data_agm002141990
_cell_length_a     4.17526
_cell_length_b     5.02406
_cell_length_c     5.02411
_cell_angle_alpha  59.99924
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.26947
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.66659 0.66659 1.00000
  Rh2 Rh 0.00000 0.33341 0.33341 1.00000
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