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Zr6Tl2Cd

Alexandria ALEX

Alex-ID: agm005754431 · Space group: P-1 (#2)

Basic Information

Formula
Zr6Tl2Cd
Alex-ID
agm005754431
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.70
ų
Cell a
3.1792
Å
Cell b
15.2155
Å
Cell c
12.7264
Å
α angle
22.72
°
β angle
83.36
°
γ angle
73.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Tl2Cd
Zr
6.00 · 66.7%
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-56.6968
eV
Raw total energy
-56.6968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
10.6059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3159_spg71

Decomposition

Zr2TlCd5 Zr3Tl ZrCd2

Computed at

2023-07-10 21:30:57.795362

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: agm005754431).

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 agm005754431
data_agm005754431
_cell_length_a     3.17923
_cell_length_b     15.21545
_cell_length_c     12.72641
_cell_angle_alpha  22.71718
_cell_angle_beta   83.35891
_cell_angle_gamma  73.37075
_cell_volume       208.69600
_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
  Zr1 Zr 0.04182 0.62977 0.15776 1.00000
  Zr2 Zr 0.95818 0.37023 0.84224 1.00000
  Zr3 Zr 0.20927 0.81464 0.52201 1.00000
  Zr4 Zr 0.21923 0.07747 0.80042 1.00000
  Zr5 Zr 0.78077 0.92253 0.19958 1.00000
  Zr6 Zr 0.79073 0.18536 0.47799 1.00000
  Tl1 Tl 0.33505 0.27237 0.16108 1.00000
  Tl2 Tl 0.66495 0.72763 0.83892 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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