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Ac3LaSm2

Alexandria ALEX

Alex-ID: agm090249370 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac3LaSm2
Alex-ID
agm090249370
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
238.32
ų
Cell a
8.6493
Å
Cell b
8.6493
Å
Cell c
5.2893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3LaSm2
Ac
3.00 · 50.0%
La
1.00 · 16.7%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-26.4988
eV
Raw total energy
-26.4988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.0320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_921_spg65

Decomposition

La3Sm5 Ac Sm

Computed at

2025-04-15 19:06:47

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: agm090249370).

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 agm090249370
data_agm090249370
_cell_length_a     8.64929
_cell_length_b     8.64929
_cell_length_c     5.28930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96668
_cell_volume       238.31837
_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 0.66745 0.33255 0.50000 1.00000
  Ac2 Ac 0.33255 0.66745 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.83199 0.16801 0.00000 1.00000
  Sm2 Sm 0.16801 0.83199 0.00000 1.00000
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