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Ac5(La6Sm)2

Alexandria ALEX

Alex-ID: agm005649283 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(La6Sm)2
Alex-ID
agm005649283
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
736.37
ų
Cell a
6.5024
Å
Cell b
11.2288
Å
Cell c
11.2288
Å
α angle
66.91
°
β angle
79.62
°
γ angle
79.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(La6Sm)2
Ac
5.00 · 26.3%
La
12.00 · 63.2%
Sm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-87.4780
eV
Raw total energy
-87.4780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

La5Sm Ac AcLa11

Computed at

2023-06-25 21:11:03.352796

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: agm005649283).

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 agm005649283
data_agm005649283
_cell_length_a     6.50235
_cell_length_b     11.22885
_cell_length_c     11.22885
_cell_angle_alpha  66.90882
_cell_angle_beta   79.61711
_cell_angle_gamma  79.61709
_cell_volume       736.37054
_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 0.43402 0.21488 0.21488 1.00000
  Ac2 Ac 0.85969 0.32727 0.32727 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.14031 0.67273 0.67273 1.00000
  Ac5 Ac 0.56598 0.78512 0.78512 1.00000
  La1 La 0.00186 0.88019 0.88019 1.00000
  La2 La 0.19768 0.55538 0.04767 1.00000
  La3 La 0.19768 0.04767 0.55538 1.00000
  La4 La 0.61660 0.64182 0.15714 1.00000
  La5 La 0.61660 0.15714 0.64182 1.00000
  La6 La 0.27327 0.44875 0.44875 1.00000
  La7 La 0.72673 0.55125 0.55125 1.00000
  La8 La 0.38340 0.35818 0.84286 1.00000
  La9 La 0.38340 0.84286 0.35818 1.00000
  La10 La 0.80232 0.44462 0.95233 1.00000
  La11 La 0.80232 0.95233 0.44462 1.00000
  La12 La 0.99814 0.11981 0.11981 1.00000
  Sm1 Sm 1.00000 0.22896 0.77104 1.00000
  Sm2 Sm 0.00000 0.77104 0.22896 1.00000
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