Navigation

HEAS Data Platform · Materials Science Database

Ce(CuAs)2

Alexandria ALEX

Alex-ID: agm002145698 · Space group: P4/nmm (#129)

Basic Information

Formula
Ce(CuAs)2
Alex-ID
agm002145698
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
182.13
ų
Cell a
4.3804
Å
Cell b
4.3804
Å
Cell c
9.4921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.15
°

Composition

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

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.5446
eV/atom
Corrected total energy
-52.5520
eV
Raw total energy
-52.5520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
14.1302
Total magnetisation
1.7562
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

CeCuAs2 Cu

Computed at

2018-12-28 14:43:01

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: agm002145698).

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 agm002145698
data_agm002145698
_cell_length_a     4.38036
_cell_length_b     4.38037
_cell_length_c     9.49212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.14731
_cell_volume       182.13060
_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 0.75000 0.74991 0.36791 1.00000
  As2 As 0.25000 0.75001 0.00000 1.00000
  As3 As 0.75003 0.25000 0.00000 1.00000
  As4 As 0.25000 0.25000 0.63203 1.00000
  Cu1 Cu 0.25000 0.25000 0.88071 1.00000
  Cu2 Cu 0.25000 0.75009 0.50000 1.00000
  Cu3 Cu 0.75006 0.75001 0.11923 1.00000
  Cu4 Cu 0.74990 0.25000 0.50000 1.00000
  Ce1 Ce 0.25000 0.25000 0.24686 1.00000
  Ce2 Ce 0.75000 0.75000 0.75325 1.00000
Get direct link