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Ac12La6Mg

Alexandria ALEX

Alex-ID: agm006124249 · Space group: R-3 (#148)

Basic Information

Formula
Ac12La6Mg
Alex-ID
agm006124249
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
795.98
ų
Cell a
10.2208
Å
Cell b
10.2208
Å
Cell c
10.2208
Å
α angle
110.29
°
β angle
110.29
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12La6Mg
Ac
12.00 · 63.2%
La
6.00 · 31.6%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-77.6221
eV
Raw total energy
-77.6221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
29.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_242_spg148

Decomposition

AcLa11 LaMg Ac

Computed at

2023-08-26 04:41:55.129805

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: agm006124249).

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 agm006124249
data_agm006124249
_cell_length_a     10.22079
_cell_length_b     10.22079
_cell_length_c     10.22079
_cell_angle_alpha  110.29163
_cell_angle_beta   110.29163
_cell_angle_gamma  110.29163
_cell_volume       795.97990
_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 0.53213 0.16750 0.68015 1.00000
  Ac2 Ac 0.16750 0.68015 0.53213 1.00000
  Ac3 Ac 0.68015 0.53213 0.16750 1.00000
  Ac4 Ac 0.46787 0.83250 0.31985 1.00000
  Ac5 Ac 0.83250 0.31985 0.46787 1.00000
  Ac6 Ac 0.31985 0.46787 0.83250 1.00000
  Ac7 Ac 0.33342 0.07054 0.90784 1.00000
  Ac8 Ac 0.09216 0.66658 0.92946 1.00000
  Ac9 Ac 0.92946 0.09216 0.66658 1.00000
  Ac10 Ac 0.66658 0.92946 0.09216 1.00000
  Ac11 Ac 0.90784 0.33342 0.07054 1.00000
  Ac12 Ac 0.07054 0.90784 0.33342 1.00000
  La1 La 0.18334 0.31099 0.41774 1.00000
  La2 La 0.68901 0.58226 0.81666 1.00000
  La3 La 0.58226 0.81666 0.68901 1.00000
  La4 La 0.81666 0.68901 0.58226 1.00000
  La5 La 0.31099 0.41774 0.18334 1.00000
  La6 La 0.41774 0.18334 0.31099 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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