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Ca2Rh

Alexandria ALEX

Alex-ID: agm005432465 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Rh
Alex-ID
agm005432465
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
164.78
ų
Cell a
9.4999
Å
Cell b
9.4999
Å
Cell c
5.1522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Rh
Ca
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.2497
eV/atom
Corrected total energy
-24.2093
eV
Raw total energy
-24.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Ca5Rh2 CaRh2

Computed at

2023-03-19 07:00:38.344474

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: agm005432465).

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 agm005432465
data_agm005432465
_cell_length_a     9.49991
_cell_length_b     9.49991
_cell_length_c     5.15224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.24470
_cell_volume       164.77888
_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 0.43748 0.56252 0.25000 1.00000
  Ca2 Ca 0.56252 0.43748 0.75000 1.00000
  Ca3 Ca 0.68586 0.31414 0.25000 1.00000
  Ca4 Ca 0.31414 0.68586 0.75000 1.00000
  Rh1 Rh 0.06510 0.93490 0.25000 1.00000
  Rh2 Rh 0.93490 0.06510 0.75000 1.00000
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