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Cs(AsRh)2

Alexandria ALEX

Alex-ID: agm044384567 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs(AsRh)2
Alex-ID
agm044384567
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
261.84
ų
Cell a
8.1181
Å
Cell b
4.0611
Å
Cell c
8.1953
Å
α angle
90.00
°
β angle
104.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(AsRh)2
Cs
2.00 · 20.0%
As
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-55.5958
eV
Raw total energy
-55.5958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.0275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

Cs(AsRh)2

Computed at

2025-01-02 04:03:29

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: agm044384567).

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 agm044384567
data_agm044384567
_cell_length_a     8.11812
_cell_length_b     4.06109
_cell_length_c     8.19533
_cell_angle_alpha  90.00000
_cell_angle_beta   104.27656
_cell_angle_gamma  90.00000
_cell_volume       261.84290
_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 0.26322 0.75000 0.55232 1.00000
  Cs2 Cs 0.73678 0.25000 0.44768 1.00000
  As1 As 0.41722 0.75000 0.17259 1.00000
  As2 As 0.58278 0.25000 0.82741 1.00000
  As3 As 0.91896 0.75000 0.17312 1.00000
  As4 As 0.08104 0.25000 0.82688 1.00000
  Rh1 Rh 0.87507 0.25000 0.00045 1.00000
  Rh2 Rh 0.12493 0.75000 0.99955 1.00000
  Rh3 Rh 0.37497 0.25000 0.99979 1.00000
  Rh4 Rh 0.62503 0.75000 0.00021 1.00000
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