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Ac6La12Cd

Alexandria ALEX

Alex-ID: agm006123739 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac6La12Cd
Alex-ID
agm006123739
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
716.96
ų
Cell a
9.6946
Å
Cell b
9.6946
Å
Cell c
9.6946
Å
α angle
108.85
°
β angle
108.86
°
γ angle
108.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6La12Cd
Ac
6.00 · 31.6%
La
12.00 · 63.2%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.0845
eV/atom
Corrected total energy
-83.0977
eV
Raw total energy
-83.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.4704
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

AcLa3Cd AcLa11 Ac

Computed at

2023-08-25 17:21:34.398830

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: agm006123739).

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 agm006123739
data_agm006123739
_cell_length_a     9.69458
_cell_length_b     9.69455
_cell_length_c     9.69461
_cell_angle_alpha  108.85453
_cell_angle_beta   108.85510
_cell_angle_gamma  108.85528
_cell_volume       716.95589
_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 0.18167 0.25153 0.45477 1.00000
  Ac2 Ac 0.74847 0.54523 0.81833 1.00000
  Ac3 Ac 0.54523 0.81833 0.74847 1.00000
  Ac4 Ac 0.81833 0.74847 0.54523 1.00000
  Ac5 Ac 0.25153 0.45477 0.18167 1.00000
  Ac6 Ac 0.45477 0.18167 0.25153 1.00000
  La1 La 0.49083 0.14153 0.64419 1.00000
  La2 La 0.14153 0.64419 0.49083 1.00000
  La3 La 0.64419 0.49084 0.14153 1.00000
  La4 La 0.50917 0.85847 0.35581 1.00000
  La5 La 0.85847 0.35581 0.50917 1.00000
  La6 La 0.35581 0.50916 0.85847 1.00000
  La7 La 0.25845 0.07416 0.80429 1.00000
  La8 La 0.19571 0.74155 0.92584 1.00000
  La9 La 0.92584 0.19571 0.74155 1.00000
  La10 La 0.74155 0.92584 0.19571 1.00000
  La11 La 0.80429 0.25845 0.07416 1.00000
  La12 La 0.07416 0.80429 0.25845 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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