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LuCr6

Alexandria ALEX

Alex-ID: agm005406400 · Space group: Im-3m (#229)

Basic Information

Formula
LuCr6
Alex-ID
agm005406400
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
119.83
ų
Cell a
5.3793
Å
Cell b
5.3793
Å
Cell c
5.3793
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuCr6
Lu
1.00 · 14.3%
Cr
6.00 · 85.7%

Energy & Stability

Energy above hull
1.2724
eV/atom
Formation energy
1.2724
eV/atom
Corrected total energy
-53.3546
eV
Raw total energy
-53.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Cr Lu

Computed at

2022-12-15 22:43:22.585232

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: agm005406400).

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 agm005406400
data_agm005406400
_cell_length_a     5.37933
_cell_length_b     5.37933
_cell_length_c     5.37933
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       119.82917
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.50000 0.75000 0.25000 1.00000
  Cr3 Cr 0.25000 0.50000 0.75000 1.00000
  Cr4 Cr 0.75000 0.25000 0.50000 1.00000
  Cr5 Cr 0.50000 0.25000 0.75000 1.00000
  Cr6 Cr 0.75000 0.50000 0.25000 1.00000
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