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Li4Ac2CdSn3

Alexandria ALEX

Alex-ID: agm004523812 · Space group: P-4m2 (#115)

Basic Information

Formula
Li4Ac2CdSn3
Alex-ID
agm004523812
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
247.03
ų
Cell a
4.7487
Å
Cell b
4.7487
Å
Cell c
10.9546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac2CdSn3
Li
4.00 · 40.0%
Ac
2.00 · 20.0%
Cd
1.00 · 10.0%
Sn
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.4921
eV/atom
Corrected total energy
-33.7253
eV
Raw total energy
-33.7253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9871
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Li3Cd4 Li4Ac3Sn4 Li3CdSn Li3Ac2CdSn4

Computed at

2022-06-21 07:37:26.383360

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: agm004523812).

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 agm004523812
data_agm004523812
_cell_length_a     4.74870
_cell_length_b     4.74870
_cell_length_c     10.95464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.02931
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.62545 1.00000
  Li4 Li 0.00000 0.50000 0.37455 1.00000
  Ac1 Ac 0.50000 0.00000 0.23821 1.00000
  Ac2 Ac 0.00000 0.50000 0.76179 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.86856 1.00000
  Sn3 Sn 0.00000 0.50000 0.13144 1.00000
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