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CaAs2Rh5

Alexandria ALEX

Alex-ID: agm005960308 · Space group: Immm (#71)

Basic Information

Formula
CaAs2Rh5
Alex-ID
agm005960308
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.23
ų
Cell a
3.9182
Å
Cell b
6.3105
Å
Cell c
6.3105
Å
α angle
68.11
°
β angle
71.91
°
γ angle
71.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAs2Rh5
Ca
1.00 · 12.5%
As
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5196
eV/atom
Corrected total energy
-52.2149
eV
Raw total energy
-52.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Ca5As12Rh19 Ca10As19Rh28 Rh

Computed at

2023-08-21 18:59:56

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: agm005960308).

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 agm005960308
data_agm005960308
_cell_length_a     3.91823
_cell_length_b     6.31048
_cell_length_c     6.31048
_cell_angle_alpha  68.11178
_cell_angle_beta   71.91341
_cell_angle_gamma  71.91339
_cell_volume       134.23486
_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 0.00000 0.00000 1.00000
  As1 As 0.75354 0.74646 0.74646 1.00000
  As2 As 0.24646 0.25354 0.25354 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.64678 0.54925 0.15719 1.00000
  Rh3 Rh 0.35322 0.45075 0.84281 1.00000
  Rh4 Rh 0.35322 0.84281 0.45075 1.00000
  Rh5 Rh 0.64678 0.15719 0.54925 1.00000
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