Navigation

HEAS Data Platform · Materials Science Database

Lu2Al3Cr

Alexandria ALEX

Alex-ID: agm002251237 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Lu2Al3Cr
Alex-ID
agm002251237
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
230.15
ų
Cell a
5.5154
Å
Cell b
5.5154
Å
Cell c
8.7363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Al3Cr
Cr
2.00 · 16.7%
Lu
4.00 · 33.3%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.3681
eV/atom
Corrected total energy
-64.2208
eV
Raw total energy
-64.2208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4245
Total magnetisation
5.3969
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

LuAl2 LuAl Cr

Computed at

2018-10-27 15:53:49

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: agm002251237).

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 agm002251237
data_agm002251237
_cell_length_a     5.51544
_cell_length_b     5.51544
_cell_length_c     8.73627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00026
_cell_volume       230.15263
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Lu1 Lu 0.66666 0.33334 0.94315 1.00000
  Lu2 Lu 0.33334 0.66666 0.44315 1.00000
  Lu3 Lu 0.66666 0.33334 0.55685 1.00000
  Lu4 Lu 0.33334 0.66666 0.05685 1.00000
  Al1 Al 0.16628 0.83372 0.75000 1.00000
  Al2 Al 0.83372 0.66743 0.25000 1.00000
  Al3 Al 0.33257 0.16628 0.25000 1.00000
  Al4 Al 0.66743 0.83372 0.75000 1.00000
  Al5 Al 0.16628 0.33257 0.75000 1.00000
  Al6 Al 0.83372 0.16628 0.25000 1.00000
Get direct link