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AcLa5Sm2

Alexandria ALEX

Alex-ID: agm003467232 · Space group: I4/mcm (#140)

Basic Information

Formula
AcLa5Sm2
Alex-ID
agm003467232
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
596.99
ų
Cell a
9.0842
Å
Cell b
9.0842
Å
Cell c
9.6745
Å
α angle
118.00
°
β angle
118.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Sm2
Ac
2.00 · 12.5%
La
10.00 · 62.5%
Sm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
0.1111
eV/atom
Corrected total energy
-74.6083
eV
Raw total energy
-74.6083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
28.0928
Total magnetisation
0.0458
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

La5Sm LaSm Ac

Computed at

2022-02-20 23:58:34.913654

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: agm003467232).

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 agm003467232
data_agm003467232
_cell_length_a     9.08422
_cell_length_b     9.08422
_cell_length_c     9.67447
_cell_angle_alpha  118.00149
_cell_angle_beta   118.00149
_cell_angle_gamma  90.00000
_cell_volume       596.98913
_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 0.75000 0.75000 0.50000 1.00000
  Ac2 Ac 0.25000 0.25000 0.50000 1.00000
  La1 La 0.48697 0.68826 0.67524 1.00000
  La2 La 0.81174 0.01303 0.32476 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  La5 La 0.18826 0.98697 0.67524 1.00000
  La6 La 0.68826 0.18826 0.67524 1.00000
  La7 La 0.98697 0.48697 0.67524 1.00000
  La8 La 0.31174 0.81174 0.32476 1.00000
  La9 La 0.01303 0.51303 0.32476 1.00000
  La10 La 0.51303 0.31174 0.32476 1.00000
  Sm1 Sm 0.14531 0.35469 1.00000 1.00000
  Sm2 Sm 0.64531 0.14531 1.00000 1.00000
  Sm3 Sm 0.35469 0.85469 0.00000 1.00000
  Sm4 Sm 0.85469 0.64531 0.00000 1.00000
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