Navigation

HEAS Data Platform · Materials Science Database

Ac6La2U3

Alexandria ALEX

Alex-ID: agm011904585 · Space group: C2/m (#12)

Basic Information

Formula
Ac6La2U3
Alex-ID
agm011904585
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.03
ų
Cell a
6.5303
Å
Cell b
6.5303
Å
Cell c
17.6027
Å
α angle
88.59
°
β angle
88.59
°
γ angle
32.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6La2U3
Ac
6.00 · 54.5%
La
2.00 · 18.2%
U
3.00 · 27.3%

Energy & Stability

Energy above hull
0.5001
eV/atom
Formation energy
0.5001
eV/atom
Corrected total energy
-62.8693
eV
Raw total energy
-62.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
34.1079
Total magnetisation
-3.1690
μB

Additional Information

Prototype ID

A2B3C6_288_spg12

Decomposition

Ac AcLa11 U

Computed at

2024-05-29 17:06:08.943734

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: agm011904585).

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 agm011904585
data_agm011904585
_cell_length_a     6.53031
_cell_length_b     6.53031
_cell_length_c     17.60272
_cell_angle_alpha  88.58566
_cell_angle_beta   88.58566
_cell_angle_gamma  32.30370
_cell_volume       401.02871
_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 0.27816 0.27816 0.59006 1.00000
  Ac2 Ac 0.53935 0.53935 0.68677 1.00000
  Ac3 Ac 0.72184 0.72184 0.40994 1.00000
  Ac4 Ac 0.46065 0.46065 0.31323 1.00000
  Ac5 Ac 0.37086 0.37086 0.95858 1.00000
  Ac6 Ac 0.62914 0.62914 0.04142 1.00000
  La1 La 0.20122 0.20122 0.21478 1.00000
  La2 La 0.79878 0.79878 0.78522 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.90982 0.90982 0.13625 1.00000
  U3 U 0.09018 0.09018 0.86375 1.00000
Get direct link