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AcLaAl6

Alexandria ALEX

Alex-ID: agm015759727 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
AcLaAl6
Alex-ID
agm015759727
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
187.07
ų
Cell a
6.7891
Å
Cell b
6.7891
Å
Cell c
4.6866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaAl6
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.3965
eV/atom
Corrected total energy
-34.6814
eV
Raw total energy
-34.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_133_spg38

Decomposition

Ac3Al8 LaAl3 AcAl4

Computed at

2025-01-14 06:10:44

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: agm015759727).

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 agm015759727
data_agm015759727
_cell_length_a     6.78906
_cell_length_b     6.78906
_cell_length_c     4.68660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.07165
_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 0.00000 0.00000 1.00000
  La1 La 0.33333 0.66667 0.50000 1.00000
  Al1 Al 0.53032 0.46968 0.00000 1.00000
  Al2 Al 0.93937 0.46968 0.00000 1.00000
  Al3 Al 0.53032 0.06063 0.00000 1.00000
  Al4 Al 0.80018 0.19982 0.50000 1.00000
  Al5 Al 0.39964 0.19982 0.50000 1.00000
  Al6 Al 0.80018 0.60036 0.50000 1.00000
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