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Ac3La7Sm2

Alexandria ALEX

Alex-ID: agm005606764 · Space group: R-3m (#166)

Basic Information

Formula
Ac3La7Sm2
Alex-ID
agm005606764
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
464.94
ų
Cell a
7.2157
Å
Cell b
7.2157
Å
Cell c
11.1209
Å
α angle
71.07
°
β angle
71.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La7Sm2
Ac
3.00 · 25.0%
La
7.00 · 58.3%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
0.1729
eV/atom
Corrected total energy
-54.1899
eV
Raw total energy
-54.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
15.4365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

La5Sm LaSm Ac

Computed at

2023-06-13 11:19:28.467926

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: agm005606764).

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 agm005606764
data_agm005606764
_cell_length_a     7.21569
_cell_length_b     7.21570
_cell_length_c     11.12093
_cell_angle_alpha  71.06945
_cell_angle_beta   71.06960
_cell_angle_gamma  60.00001
_cell_volume       464.93654
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.13238 0.13238 0.60287 1.00000
  Ac3 Ac 0.86762 0.86762 0.39713 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.05280 0.60871 0.72978 1.00000
  La3 La 0.60871 0.60871 0.72978 1.00000
  La4 La 0.60871 0.05280 0.72978 1.00000
  La5 La 0.94720 0.39129 0.27022 1.00000
  La6 La 0.39129 0.94720 0.27022 1.00000
  La7 La 0.39129 0.39129 0.27022 1.00000
  Sm1 Sm 0.34181 0.34181 0.97456 1.00000
  Sm2 Sm 0.65819 0.65819 0.02544 1.00000
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