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Ac5La5Sm2

Alexandria ALEX

Alex-ID: agm005646109 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac5La5Sm2
Alex-ID
agm005646109
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.56
ų
Cell a
5.4220
Å
Cell b
8.5513
Å
Cell c
11.4937
Å
α angle
72.67
°
β angle
76.36
°
γ angle
71.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La5Sm2
Ac
5.00 · 41.7%
La
5.00 · 41.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-54.2711
eV
Raw total energy
-54.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
24.2858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La5Sm LaSm Ac

Computed at

2023-06-19 02:21:37.910158

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: agm005646109).

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 agm005646109
data_agm005646109
_cell_length_a     5.42205
_cell_length_b     8.55127
_cell_length_c     11.49374
_cell_angle_alpha  72.67445
_cell_angle_beta   76.35711
_cell_angle_gamma  71.51649
_cell_volume       476.56361
_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 0.83836 0.82670 0.49657 1.00000
  Ac2 Ac 0.25282 0.74164 0.75273 1.00000
  Ac3 Ac 0.74718 0.25836 0.24727 1.00000
  Ac4 Ac 0.16164 0.17330 0.50343 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.33299 0.33364 0.00038 1.00000
  La3 La 0.42142 0.91005 0.24710 1.00000
  La4 La 0.57858 0.08995 0.75290 1.00000
  La5 La 0.66701 0.66636 0.99962 1.00000
  Sm1 Sm 0.91580 0.41344 0.75496 1.00000
  Sm2 Sm 0.08420 0.58656 0.24504 1.00000
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