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Ce(CuAs)2

Alexandria ALEX

Alex-ID: agm002145697 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(CuAs)2
Alex-ID
agm002145697
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.15
ų
Cell a
3.9293
Å
Cell b
3.9293
Å
Cell c
6.4663
Å
α angle
107.69
°
β angle
107.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CuAs)2
As
2.00 · 40.0%
Cu
2.00 · 40.0%
Ce
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.5908
eV/atom
Corrected total energy
-26.5066
eV
Raw total energy
-26.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.0579
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CeCuAs2 Cu

Computed at

2018-05-23 11:41:31

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: agm002145697).

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 agm002145697
data_agm002145697
_cell_length_a     3.92935
_cell_length_b     3.92935
_cell_length_c     6.46628
_cell_angle_alpha  107.68801
_cell_angle_beta   107.68801
_cell_angle_gamma  90.00000
_cell_volume       90.15159
_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
  As1 As 0.62120 0.62120 0.24240 1.00000
  As2 As 0.37880 0.37880 0.75760 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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