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Ce(ReAs)2

Alexandria ALEX

Alex-ID: agm031008763 · Space group: Cmcm (#63)

Basic Information

Formula
Ce(ReAs)2
Alex-ID
agm031008763
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
192.17
ų
Cell a
11.9064
Å
Cell b
11.9064
Å
Cell c
4.0765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ReAs)2
Ce
2.00 · 20.0%
Re
4.00 · 40.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6250
eV/atom
Corrected total energy
-86.5448
eV
Raw total energy
-86.5448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
4.2173
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_1354_spg74

Decomposition

Ce(ReAs)2

Computed at

2024-08-25 04:33:31.334320

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: agm031008763).

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 agm031008763
data_agm031008763
_cell_length_a     11.90640
_cell_length_b     11.90640
_cell_length_c     4.07655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.57732
_cell_volume       192.17188
_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 0.65038 0.34962 0.75000 1.00000
  Ce2 Ce 0.34962 0.65038 0.25000 1.00000
  Re1 Re 0.96082 0.03918 0.25000 1.00000
  Re2 Re 0.53432 0.46568 0.25000 1.00000
  Re3 Re 0.03918 0.96082 0.75000 1.00000
  Re4 Re 0.46568 0.53432 0.75000 1.00000
  As1 As 0.25020 0.74980 0.75000 1.00000
  As2 As 0.74980 0.25020 0.25000 1.00000
  As3 As 0.10700 0.89300 0.25000 1.00000
  As4 As 0.89300 0.10700 0.75000 1.00000
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