Navigation

HEAS Data Platform · Materials Science Database

Ac3Tl2Sn

Alexandria ALEX

Alex-ID: agm003410751 · Space group: C2/c (#15)

Basic Information

Formula
Ac3Tl2Sn
Alex-ID
agm003410751
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
420.46
ų
Cell a
6.9902
Å
Cell b
7.0286
Å
Cell c
9.4486
Å
α angle
101.94
°
β angle
111.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tl2Sn
Ac
6.00 · 50.0%
Tl
4.00 · 33.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.4143
eV/atom
Corrected total energy
-47.0924
eV
Raw total energy
-47.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
7.4078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

AcTl Ac4Sn3 Ac3Tl5

Computed at

2022-02-14 21:22:54.136271

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: agm003410751).

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 agm003410751
data_agm003410751
_cell_length_a     6.99019
_cell_length_b     7.02861
_cell_length_c     9.44862
_cell_angle_alpha  101.94231
_cell_angle_beta   111.70976
_cell_angle_gamma  90.00000
_cell_volume       420.46167
_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 0.64418 0.25000 0.00000 1.00000
  Ac2 Ac 0.35582 0.75000 1.00000 1.00000
  Ac3 Ac 0.28623 0.10591 0.33977 1.00000
  Ac4 Ac 0.94646 0.39409 0.66023 1.00000
  Ac5 Ac 0.05354 0.60591 0.33977 1.00000
  Ac6 Ac 0.71377 0.89409 0.66023 1.00000
  Tl1 Tl 0.54369 0.54646 0.32524 1.00000
  Tl2 Tl 0.78155 0.04646 0.32524 1.00000
  Tl3 Tl 0.21845 0.95354 0.67476 1.00000
  Tl4 Tl 0.45631 0.45354 0.67476 1.00000
  Sn1 Sn 0.85330 0.75000 1.00000 1.00000
  Sn2 Sn 0.14670 0.25000 0.00000 1.00000
Get direct link