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Ac8La2Sm3

Alexandria ALEX

Alex-ID: agm005607455 · Space group: C2/m (#12)

Basic Information

Formula
Ac8La2Sm3
Alex-ID
agm005607455
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
541.59
ų
Cell a
6.5103
Å
Cell b
12.6402
Å
Cell c
9.5071
Å
α angle
131.66
°
β angle
73.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8La2Sm3
Ac
8.00 · 61.5%
La
2.00 · 15.4%
Sm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-54.6102
eV
Raw total energy
-54.6102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La3Sm5 LaSm Ac

Computed at

2023-06-15 22:29:31.272398

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: agm005607455).

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 agm005607455
data_agm005607455
_cell_length_a     6.51035
_cell_length_b     12.64018
_cell_length_c     9.50713
_cell_angle_alpha  131.66495
_cell_angle_beta   73.69120
_cell_angle_gamma  90.00000
_cell_volume       541.59396
_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 0.79702 0.42857 0.85714 1.00000
  Ac2 Ac 0.20298 0.57143 0.14286 1.00000
  Ac3 Ac 0.09049 0.85818 0.71635 1.00000
  Ac4 Ac 0.90951 0.14182 0.28365 1.00000
  Ac5 Ac 0.34551 0.92145 0.32049 1.00000
  Ac6 Ac 0.34551 0.39904 0.32049 1.00000
  Ac7 Ac 0.65449 0.60096 0.67951 1.00000
  Ac8 Ac 0.65449 0.07855 0.67951 1.00000
  La1 La 0.63959 0.69718 0.39436 1.00000
  La2 La 0.36041 0.30282 0.60564 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.25676 0.00000 1.00000
  Sm3 Sm 0.00000 0.74324 1.00000 1.00000
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