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AcLa6

Alexandria ALEX

Alex-ID: agm017296979 · Space group: C2/m (#12)

Basic Information

Formula
AcLa6
Alex-ID
agm017296979
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.15
ų
Cell a
8.9888
Å
Cell b
8.9888
Å
Cell c
9.3197
Å
α angle
61.87
°
β angle
118.13
°
γ angle
156.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa6
Ac
1.00 · 14.3%
La
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-33.4498
eV
Raw total energy
-33.4498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_8_spg148

Decomposition

AcLa11 Ac

Computed at

2025-05-09 20:26:00

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: agm017296979).

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 agm017296979
data_agm017296979
_cell_length_a     8.98879
_cell_length_b     8.98879
_cell_length_c     9.31966
_cell_angle_alpha  61.86710
_cell_angle_beta   118.13290
_cell_angle_gamma  156.30712
_cell_volume       265.15404
_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 0.07058 0.92942 0.43349 1.00000
  La2 La 0.92942 0.07058 0.56651 1.00000
  La3 La 0.70894 0.29106 0.29125 1.00000
  La4 La 0.29106 0.70894 0.70875 1.00000
  La5 La 0.64499 0.35501 0.85183 1.00000
  La6 La 0.35501 0.64499 0.14817 1.00000
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