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Ce2AsRh6

Alexandria ALEX

Alex-ID: agm005753411 · Space group: C2/m (#12)

Basic Information

Formula
Ce2AsRh6
Alex-ID
agm005753411
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.98
ų
Cell a
5.5655
Å
Cell b
5.5547
Å
Cell c
6.0972
Å
α angle
77.54
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AsRh6
Ce
2.00 · 22.2%
As
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.6822
eV/atom
Corrected total energy
-66.7655
eV
Raw total energy
-66.7655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Ce2As4Rh7 Ce4AsRh12 Ce7As12Rh17

Computed at

2023-07-06 11:20:59.713989

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: agm005753411).

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 agm005753411
data_agm005753411
_cell_length_a     5.56550
_cell_length_b     5.55470
_cell_length_c     6.09723
_cell_angle_alpha  77.54010
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06433
_cell_volume       157.98383
_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
  Ce1 Ce 0.63840 0.27680 0.17621 1.00000
  Ce2 Ce 0.36160 0.72320 0.82379 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87984 0.27449 0.68807 1.00000
  Rh2 Rh 0.88171 0.76341 0.68851 1.00000
  Rh3 Rh 0.39465 0.27449 0.68807 1.00000
  Rh4 Rh 0.12016 0.72551 0.31193 1.00000
  Rh5 Rh 0.11829 0.23659 0.31149 1.00000
  Rh6 Rh 0.60535 0.72551 0.31193 1.00000
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