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CeLu(ZnIn)2

Alexandria ALEX

Alex-ID: agm098616634 · Space group: P-3m1 (#164)

Basic Information

Formula
CeLu(ZnIn)2
Alex-ID
agm098616634
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
139.36
ų
Cell a
4.6864
Å
Cell b
4.6864
Å
Cell c
7.3270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeLu(ZnIn)2
Ce
1.00 · 16.7%
Lu
1.00 · 16.7%
Zn
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-20.6211
eV
Raw total energy
-20.6211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.7012
Total magnetisation
-1.1238
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

CeIn3 LuZn2 CeIn

Computed at

2025-04-14 00:57:31

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: agm098616634).

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 agm098616634
data_agm098616634
_cell_length_a     4.68644
_cell_length_b     4.68644
_cell_length_c     7.32696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.36103
_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 0.00000 0.00000 0.00000 1.00000
  Lu1 Lu 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.71858 1.00000
  Zn2 Zn 0.66667 0.33333 0.28142 1.00000
  In1 In 0.33333 0.66667 0.26286 1.00000
  In2 In 0.66667 0.33333 0.73714 1.00000
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