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Ac6LaSm

Alexandria ALEX

Alex-ID: agm005778682 · Space group: Fmmm (#69)

Basic Information

Formula
Ac6LaSm
Alex-ID
agm005778682
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
341.44
ų
Cell a
6.7765
Å
Cell b
6.7766
Å
Cell c
8.7892
Å
α angle
105.15
°
β angle
105.15
°
γ angle
108.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6LaSm
Ac
6.00 · 75.0%
La
1.00 · 12.5%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0331
eV/atom
Corrected total energy
-34.0367
eV
Raw total energy
-34.0367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
17.0938
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

LaSm Ac

Computed at

2023-07-24 22:21:51.526267

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: agm005778682).

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 agm005778682
data_agm005778682
_cell_length_a     6.77655
_cell_length_b     6.77660
_cell_length_c     8.78924
_cell_angle_alpha  105.14868
_cell_angle_beta   105.14683
_cell_angle_gamma  108.79678
_cell_volume       341.43703
_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 0.62154 0.12156 0.24313 1.00000
  Ac2 Ac 0.87841 0.37848 0.75690 1.00000
  Ac3 Ac 0.24885 0.24888 0.49777 1.00000
  Ac4 Ac 0.12159 0.62152 0.24310 1.00000
  Ac5 Ac 0.37846 0.87844 0.75687 1.00000
  Ac6 Ac 0.75115 0.75112 0.50223 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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