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AcLa7Sn4

Alexandria ALEX

Alex-ID: agm003666415 · Space group: C2/m (#12)

Basic Information

Formula
AcLa7Sn4
Alex-ID
agm003666415
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.51
ų
Cell a
6.1589
Å
Cell b
9.9487
Å
Cell c
7.7612
Å
α angle
80.29
°
β angle
66.62
°
γ angle
71.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa7Sn4
Ac
1.00 · 8.3%
La
7.00 · 58.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2829
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-58.7880
eV
Raw total energy
-58.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
13.4589
Total magnetisation
0.3109
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

La3Sn La5Sn3 Ac

Computed at

2022-04-27 16:58:00.338279

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: agm003666415).

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 agm003666415
data_agm003666415
_cell_length_a     6.15888
_cell_length_b     9.94873
_cell_length_c     7.76122
_cell_angle_alpha  80.29079
_cell_angle_beta   66.62342
_cell_angle_gamma  71.96904
_cell_volume       414.50805
_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
  La1 La 0.79232 0.88752 0.52783 1.00000
  La2 La 0.20768 0.11248 0.47217 1.00000
  La3 La 0.05252 0.63422 0.26073 1.00000
  La4 La 0.94748 0.36578 0.73927 1.00000
  La5 La 0.31855 0.60263 0.76027 1.00000
  La6 La 0.50000 0.00000 0.00000 1.00000
  La7 La 0.68145 0.39737 0.23973 1.00000
  Sn1 Sn 0.56495 0.23462 0.63549 1.00000
  Sn2 Sn 0.43505 0.76538 0.36451 1.00000
  Sn3 Sn 0.70110 0.67125 0.92655 1.00000
  Sn4 Sn 0.29890 0.32875 0.07345 1.00000
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