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Zr5TlCdIn2

Alexandria ALEX

Alex-ID: agm005176328 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Zr5TlCdIn2
Alex-ID
agm005176328
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
431.79
ų
Cell a
7.5831
Å
Cell b
7.5831
Å
Cell c
9.2269
Å
α angle
114.26
°
β angle
114.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5TlCdIn2
Zr
10.00 · 55.6%
Tl
2.00 · 11.1%
Cd
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2909
eV/atom
Formation energy
0.0867
eV/atom
Corrected total energy
-101.5791
eV
Raw total energy
-101.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.5131
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Zr2CdIn Zr3In Tl

Computed at

2023-01-19 23:02:38.113645

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: agm005176328).

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 agm005176328
data_agm005176328
_cell_length_a     7.58306
_cell_length_b     7.58306
_cell_length_c     9.22695
_cell_angle_alpha  114.26259
_cell_angle_beta   114.26259
_cell_angle_gamma  90.00000
_cell_volume       431.78860
_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 0.93082 0.43082 0.27007 1.00000
  Zr2 Zr 0.66075 0.16075 0.72993 1.00000
  Zr3 Zr 0.06918 0.56918 0.72993 1.00000
  Zr4 Zr 0.16075 0.06918 0.72993 1.00000
  Zr5 Zr 0.56918 0.66075 0.72993 1.00000
  Zr6 Zr 0.83925 0.93082 0.27007 1.00000
  Zr7 Zr 0.43082 0.33925 0.27007 1.00000
  Zr8 Zr 0.33925 0.83925 0.27007 1.00000
  Zr9 Zr 0.50000 0.50000 0.00000 1.00000
  Zr10 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  In1 In 0.12098 0.37902 0.00000 1.00000
  In2 In 0.62098 0.12098 0.00000 1.00000
  In3 In 0.37902 0.87902 1.00000 1.00000
  In4 In 0.87902 0.62098 0.00000 1.00000
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