Navigation

HEAS Data Platform · Materials Science Database

Ac6Tl2Cd

Alexandria ALEX

Alex-ID: agm005643637 · Space group: Fmmm (#69)

Basic Information

Formula
Ac6Tl2Cd
Alex-ID
agm005643637
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
346.07
ų
Cell a
5.7814
Å
Cell b
7.4771
Å
Cell c
9.1493
Å
α angle
83.01
°
β angle
71.58
°
γ angle
67.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tl2Cd
Ac
6.00 · 66.7%
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.2070
eV/atom
Corrected total energy
-32.1694
eV
Raw total energy
-32.1694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Ac5Tl3 Ac AcCd

Computed at

2023-07-06 17:14:35.644518

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: agm005643637).

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 agm005643637
data_agm005643637
_cell_length_a     5.78141
_cell_length_b     7.47714
_cell_length_c     9.14926
_cell_angle_alpha  83.00995
_cell_angle_beta   71.58185
_cell_angle_gamma  67.25656
_cell_volume       346.07098
_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 0.98424 0.19961 0.83192 1.00000
  Ac2 Ac 0.31600 0.19987 0.16812 1.00000
  Ac3 Ac 0.68400 0.80013 0.83188 1.00000
  Ac4 Ac 0.35071 0.79874 0.49984 1.00000
  Ac5 Ac 0.64929 0.20126 0.50016 1.00000
  Ac6 Ac 0.01576 0.80039 0.16808 1.00000
  Tl1 Tl 0.33418 0.50011 0.83152 1.00000
  Tl2 Tl 0.66582 0.49989 0.16848 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Get direct link