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Ce3(AsRh)4

Alexandria ALEX

Alex-ID: agm005708149 · Space group: Immm (#71)

Basic Information

Formula
Ce3(AsRh)4
Alex-ID
agm005708149
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.64
ų
Cell a
4.1772
Å
Cell b
3.9766
Å
Cell c
13.2977
Å
α angle
98.60
°
β angle
99.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(AsRh)4
Ce
3.00 · 27.3%
As
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.0347
eV/atom
Corrected total energy
-77.1873
eV
Raw total energy
-77.1873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
14.4888
Total magnetisation
1.5222
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

CeAsRh Ce7As12Rh17 CeAs

Computed at

2023-07-02 00:11:11.732410

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: agm005708149).

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 agm005708149
data_agm005708149
_cell_length_a     4.17723
_cell_length_b     3.97664
_cell_length_c     13.29771
_cell_angle_alpha  98.59932
_cell_angle_beta   99.03658
_cell_angle_gamma  90.00001
_cell_volume       215.63655
_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 0.35492 0.85492 0.70985 1.00000
  Ce2 Ce 0.64508 0.14508 0.29015 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80586 0.30586 0.61171 1.00000
  As2 As 0.44868 0.44868 0.89736 1.00000
  As3 As 0.55132 0.55132 0.10264 1.00000
  As4 As 0.19414 0.69414 0.38829 1.00000
  Rh1 Rh 0.25045 0.25045 0.50090 1.00000
  Rh2 Rh 0.10045 0.60045 0.20091 1.00000
  Rh3 Rh 0.89955 0.39955 0.79909 1.00000
  Rh4 Rh 0.74955 0.74955 0.49910 1.00000
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