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Ac2LaCu6

Alexandria ALEX

Alex-ID: agm005609918 · Space group: P6/mmm (#191)

Basic Information

Formula
Ac2LaCu6
Alex-ID
agm005609918
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
199.60
ų
Cell a
4.0099
Å
Cell b
7.5813
Å
Cell c
7.5813
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaCu6
Ac
2.00 · 22.2%
La
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-39.5899
eV
Raw total energy
-39.5899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

AcLaCu4 AcCu2

Computed at

2023-07-06 23:26:30.711216

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: agm005609918).

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 agm005609918
data_agm005609918
_cell_length_a     4.00991
_cell_length_b     7.58128
_cell_length_c     7.58130
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99991
_cell_angle_gamma  90.00004
_cell_volume       199.59552
_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
  Ac1 Ac 0.00000 0.33333 0.66667 1.00000
  Ac2 Ac 1.00000 0.66667 0.33333 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.33102 0.33102 1.00000
  Cu2 Cu 0.50000 0.66898 0.66898 1.00000
  Cu3 Cu 0.50000 1.00000 0.66898 1.00000
  Cu4 Cu 0.50000 0.66898 1.00000 1.00000
  Cu5 Cu 0.50000 0.33102 1.00000 1.00000
  Cu6 Cu 0.50000 1.00000 0.33102 1.00000
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