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Ac7La3

Alexandria ALEX

Alex-ID: agm005535809 · Space group: C2/m (#12)

Basic Information

Formula
Ac7La3
Alex-ID
agm005535809
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.78
ų
Cell a
5.5663
Å
Cell b
7.8245
Å
Cell c
10.3591
Å
α angle
101.12
°
β angle
105.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7La3
Ac
7.00 · 70.0%
La
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-43.3441
eV
Raw total energy
-43.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.2644
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

AcLa11 Ac

Computed at

2023-05-28 03:00:04.301350

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: agm005535809).

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 agm005535809
data_agm005535809
_cell_length_a     5.56628
_cell_length_b     7.82455
_cell_length_c     10.35912
_cell_angle_alpha  101.12384
_cell_angle_beta   105.58489
_cell_angle_gamma  90.00000
_cell_volume       425.78281
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.20056 0.10335 0.40112 1.00000
  Ac3 Ac 0.79944 0.89665 0.59888 1.00000
  Ac4 Ac 0.39822 0.69742 0.79645 1.00000
  Ac5 Ac 0.60178 0.30258 0.20355 1.00000
  Ac6 Ac 0.40061 0.19916 0.80122 1.00000
  Ac7 Ac 0.59939 0.80084 0.19878 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.20075 0.59947 0.40149 1.00000
  La3 La 0.79925 0.40053 0.59851 1.00000
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