Navigation

HEAS Data Platform · Materials Science Database

Ac4La2Sm

Alexandria ALEX

Alex-ID: agm040016638 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac4La2Sm
Alex-ID
agm040016638
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
288.48
ų
Cell a
21.6503
Å
Cell b
21.6503
Å
Cell c
21.6503
Å
α angle
10.42
°
β angle
10.42
°
γ angle
10.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4La2Sm
Ac
4.00 · 57.1%
La
2.00 · 28.6%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
0.0608
eV/atom
Corrected total energy
-30.5868
eV
Raw total energy
-30.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.2589
Total magnetisation
0.0144
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

La5Sm LaSm Ac

Computed at

2025-05-04 05:53:47

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: agm040016638).

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 agm040016638
data_agm040016638
_cell_length_a     21.65027
_cell_length_b     21.65027
_cell_length_c     21.65027
_cell_angle_alpha  10.42363
_cell_angle_beta   10.42363
_cell_angle_gamma  10.42363
_cell_volume       288.47814
_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 0.85828 0.85828 0.85828 1.00000
  Ac2 Ac 0.71305 0.71305 0.71305 1.00000
  Ac3 Ac 0.28695 0.28695 0.28695 1.00000
  Ac4 Ac 0.14172 0.14172 0.14172 1.00000
  La1 La 0.57274 0.57274 0.57274 1.00000
  La2 La 0.42726 0.42726 0.42726 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Get direct link