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CeLuCu10

Alexandria ALEX

Alex-ID: agm090515869 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CeLuCu10
Alex-ID
agm090515869
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.22
ų
Cell a
4.1088
Å
Cell b
5.0500
Å
Cell c
8.6855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeLuCu10
Ce
1.00 · 8.3%
Lu
1.00 · 8.3%
Cu
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.0971
eV/atom
Corrected total energy
-53.2195
eV
Raw total energy
-53.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.8066
Total magnetisation
-1.0421
μB

Additional Information

Prototype ID

ABC10_33_spg25

Decomposition

CeCu6 Lu6Cu23 Cu

Computed at

2025-03-14 13:52:39

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: agm090515869).

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 agm090515869
data_agm090515869
_cell_length_a     4.10875
_cell_length_b     5.05003
_cell_length_c     8.68551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.21833
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.25306 0.25516 1.00000
  Cu2 Cu 0.50000 0.74694 0.74484 1.00000
  Cu3 Cu 0.50000 0.74694 0.25516 1.00000
  Cu4 Cu 0.50000 0.25306 0.74484 1.00000
  Cu5 Cu 0.00000 0.00000 0.33874 1.00000
  Cu6 Cu 0.00000 0.00000 0.66126 1.00000
  Cu7 Cu 0.00000 0.50000 0.17248 1.00000
  Cu8 Cu 0.00000 0.50000 0.82752 1.00000
  Cu9 Cu 0.50000 0.00000 0.50000 1.00000
  Cu10 Cu 0.50000 0.50000 0.00000 1.00000
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