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LiAc2SnTe5

Alexandria ALEX

Alex-ID: agm005155463 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiAc2SnTe5
Alex-ID
agm005155463
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
596.23
ų
Cell a
4.6210
Å
Cell b
10.0230
Å
Cell c
13.2292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2SnTe5
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
Sn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-1.0770
eV/atom
Corrected total energy
-79.0700
eV
Raw total energy
-79.0700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

AcTe2 Li2Te Ac2Te3 SnTe

Computed at

2023-01-16 03:10:16.617596

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: agm005155463).

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 agm005155463
data_agm005155463
_cell_length_a     4.62102
_cell_length_b     10.02301
_cell_length_c     13.22920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.32772
_cell_volume       596.22768
_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
  Li1 Li 0.56773 0.13546 0.96787 1.00000
  Li2 Li 0.43227 0.86454 0.46787 1.00000
  Ac1 Ac 0.88031 0.76061 0.80258 1.00000
  Ac2 Ac 0.10801 0.21603 0.68598 1.00000
  Ac3 Ac 0.11969 0.23939 0.30258 1.00000
  Ac4 Ac 0.89199 0.78397 0.18598 1.00000
  Sn1 Sn 0.80006 0.60012 0.50856 1.00000
  Sn2 Sn 0.19994 0.39988 0.00856 1.00000
  Te1 Te 0.35838 0.71677 0.99842 1.00000
  Te2 Te 0.70211 0.40421 0.84162 1.00000
  Te3 Te 0.50444 0.00888 0.78687 1.00000
  Te4 Te 0.28261 0.56523 0.66789 1.00000
  Te5 Te 0.95220 0.90440 0.56418 1.00000
  Te6 Te 0.64162 0.28323 0.49842 1.00000
  Te7 Te 0.29789 0.59579 0.34162 1.00000
  Te8 Te 0.49556 0.99112 0.28687 1.00000
  Te9 Te 0.71739 0.43477 0.16789 1.00000
  Te10 Te 0.04780 0.09560 0.06418 1.00000
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