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Ac2La6Sm

Alexandria ALEX

Alex-ID: agm005647004 · Space group: C2/c (#15)

Basic Information

Formula
Ac2La6Sm
Alex-ID
agm005647004
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
686.61
ų
Cell a
9.4384
Å
Cell b
9.4562
Å
Cell c
9.4384
Å
α angle
67.38
°
β angle
66.65
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La6Sm
Ac
4.00 · 22.2%
La
12.00 · 66.7%
Sm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
0.0610
eV/atom
Corrected total energy
-83.9126
eV
Raw total energy
-83.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2764_spg15

Decomposition

La5Sm Ac AcLa11

Computed at

2023-07-09 08:40:55.715985

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: agm005647004).

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 agm005647004
data_agm005647004
_cell_length_a     9.43844
_cell_length_b     9.45616
_cell_length_c     9.43844
_cell_angle_alpha  67.38310
_cell_angle_beta   66.64769
_cell_angle_gamma  67.38310
_cell_volume       686.61042
_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 0.32091 0.67142 0.49674 1.00000
  Ac2 Ac 0.50326 0.82858 0.67909 1.00000
  Ac3 Ac 0.67909 0.32858 0.50326 1.00000
  Ac4 Ac 0.49674 0.17142 0.32091 1.00000
  La1 La 0.15190 0.50718 0.32365 1.00000
  La2 La 0.67635 0.99282 0.84810 1.00000
  La3 La 0.84810 0.49282 0.67635 1.00000
  La4 La 0.32365 0.00718 0.15190 1.00000
  La5 La 0.08965 0.08077 0.58058 1.00000
  La6 La 0.41942 0.41923 0.91035 1.00000
  La7 La 0.91035 0.91923 0.41942 1.00000
  La8 La 0.58058 0.58077 0.08965 1.00000
  La9 La 0.14748 0.83312 0.01373 1.00000
  La10 La 0.98627 0.66688 0.85252 1.00000
  La11 La 0.85252 0.16688 0.98627 1.00000
  La12 La 0.01373 0.33312 0.14748 1.00000
  Sm1 Sm 0.74238 0.75000 0.25762 1.00000
  Sm2 Sm 0.25762 0.25000 0.74238 1.00000
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