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AcThSn2

Alexandria ALEX

Alex-ID: agm005689402 · Space group: P2/c (#13)

Basic Information

Formula
AcThSn2
Alex-ID
agm005689402
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
523.20
ų
Cell a
6.5524
Å
Cell b
6.5802
Å
Cell c
12.5660
Å
α angle
90.00
°
β angle
105.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcThSn2
Ac
4.00 · 25.0%
Th
4.00 · 25.0%
Sn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.5909
eV/atom
Corrected total energy
-87.6001
eV
Raw total energy
-87.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
8.8517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

Ac3Sn4 Th5Sn4 AcSn

Computed at

2023-07-13 14:06:17.957833

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: agm005689402).

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 agm005689402
data_agm005689402
_cell_length_a     6.55244
_cell_length_b     6.58017
_cell_length_c     12.56603
_cell_angle_alpha  90.00000
_cell_angle_beta   105.05841
_cell_angle_gamma  90.00000
_cell_volume       523.19502
_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 0.94573 0.62580 0.64018 1.00000
  Ac2 Ac 0.05427 0.37420 0.35982 1.00000
  Ac3 Ac 0.55427 0.62580 0.85982 1.00000
  Ac4 Ac 0.44573 0.37420 0.14018 1.00000
  Th1 Th 0.55552 0.87905 0.36749 1.00000
  Th2 Th 0.44448 0.12095 0.63251 1.00000
  Th3 Th 0.94448 0.87905 0.13251 1.00000
  Th4 Th 0.05552 0.12095 0.86749 1.00000
  Sn1 Sn 0.91807 0.37451 0.08333 1.00000
  Sn2 Sn 0.08193 0.62549 0.91667 1.00000
  Sn3 Sn 0.58193 0.37451 0.41667 1.00000
  Sn4 Sn 0.41807 0.62549 0.58333 1.00000
  Sn5 Sn 0.57491 0.12338 0.90334 1.00000
  Sn6 Sn 0.42509 0.87662 0.09666 1.00000
  Sn7 Sn 0.92509 0.12338 0.59666 1.00000
  Sn8 Sn 0.07491 0.87662 0.40334 1.00000
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