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CsAs2Rh3

Alexandria ALEX

Alex-ID: agm005808988 · Space group: C2/m (#12)

Basic Information

Formula
CsAs2Rh3
Alex-ID
agm005808988
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.37
ų
Cell a
3.9718
Å
Cell b
8.0858
Å
Cell c
9.4203
Å
α angle
112.06
°
β angle
90.00
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAs2Rh3
Cs
2.00 · 16.7%
As
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.4523
eV/atom
Corrected total energy
-69.8473
eV
Raw total energy
-69.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1009
eV
DOS at Fermi level
4.7805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Cs(AsRh)2 Rh

Computed at

2023-08-07 05:01:26.696776

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: agm005808988).

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 agm005808988
data_agm005808988
_cell_length_a     3.97183
_cell_length_b     8.08581
_cell_length_c     9.42034
_cell_angle_alpha  112.05993
_cell_angle_beta   90.00000
_cell_angle_gamma  104.21758
_cell_volume       270.36515
_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
  Cs1 Cs 0.85287 0.70573 0.94201 1.00000
  Cs2 Cs 0.14713 0.29427 0.05799 1.00000
  As1 As 0.47455 0.94909 0.76100 1.00000
  As2 As 0.52545 0.05091 0.23900 1.00000
  As3 As 0.81690 0.63379 0.37390 1.00000
  As4 As 0.18310 0.36621 0.62610 1.00000
  Rh1 Rh 0.31729 0.63458 0.55529 1.00000
  Rh2 Rh 0.95768 0.91537 0.60317 1.00000
  Rh3 Rh 0.58811 0.17622 0.63798 1.00000
  Rh4 Rh 0.41189 0.82378 0.36202 1.00000
  Rh5 Rh 0.04232 0.08463 0.39683 1.00000
  Rh6 Rh 0.68271 0.36542 0.44471 1.00000
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