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Zr7(AlTl)2

Alexandria ALEX

Alex-ID: agm003324938 · Space group: Cmmm (#65)

Basic Information

Formula
Zr7(AlTl)2
Alex-ID
agm003324938
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
268.03
ų
Cell a
6.4038
Å
Cell b
6.7858
Å
Cell c
6.4047
Å
α angle
89.98
°
β angle
105.62
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7(AlTl)2
Zr
7.00 · 63.6%
Al
2.00 · 18.2%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5002
eV/atom
Formation energy
0.2403
eV/atom
Corrected total energy
-69.4172
eV
Raw total energy
-69.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
12.0328
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Zr4Al3 Tl Zr3Tl

Computed at

2022-01-22 06:11:50.355046

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: agm003324938).

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 agm003324938
data_agm003324938
_cell_length_a     6.40379
_cell_length_b     6.78579
_cell_length_c     6.40473
_cell_angle_alpha  89.98388
_cell_angle_beta   105.62334
_cell_angle_gamma  90.01594
_cell_volume       268.03331
_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 0.00009 0.27200 0.50015 1.00000
  Zr2 Zr 0.50015 0.72799 0.00009 1.00000
  Zr3 Zr 0.99991 0.72800 0.49985 1.00000
  Zr4 Zr 0.49985 0.27201 0.99991 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Zr6 Zr 0.49997 0.74515 0.50003 1.00000
  Zr7 Zr 0.50003 0.25485 0.49997 1.00000
  Al1 Al 0.71809 0.00010 0.28190 1.00000
  Al2 Al 0.28191 0.99990 0.71810 1.00000
  Tl1 Tl 0.81989 0.50000 0.81987 1.00000
  Tl2 Tl 0.18011 0.50000 0.18013 1.00000
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