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LaCe2(ZnCu)2

Alexandria ALEX

Alex-ID: agm024992397 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaCe2(ZnCu)2
Alex-ID
agm024992397
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.89
ų
Cell a
9.4671
Å
Cell b
9.4671
Å
Cell c
9.4671
Å
α angle
26.59
°
β angle
26.59
°
γ angle
26.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(ZnCu)2
La
1.00 · 14.3%
Ce
2.00 · 28.6%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-29.0601
eV
Raw total energy
-29.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

LaCu2 Ce2ZnCu LaZn2

Computed at

2025-06-11 18:04:35

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: agm024992397).

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 agm024992397
data_agm024992397
_cell_length_a     9.46711
_cell_length_b     9.46711
_cell_length_c     9.46711
_cell_angle_alpha  26.59316
_cell_angle_beta   26.59316
_cell_angle_gamma  26.59316
_cell_volume       149.89433
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.85958 0.85958 0.85958 1.00000
  Ce2 Ce 0.14042 0.14042 0.14042 1.00000
  Zn1 Zn 0.25751 0.25751 0.25751 1.00000
  Zn2 Zn 0.74249 0.74249 0.74249 1.00000
  Cu1 Cu 0.41249 0.41249 0.41249 1.00000
  Cu2 Cu 0.58751 0.58751 0.58751 1.00000
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