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HEAS Data Platform · Materials Science Database

TlZn2Fe

Alexandria ALEX

Alex-ID: agm002830786 · Space group: I-42d (#122)

Basic Information

Formula
TlZn2Fe
Alex-ID
agm002830786
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
140.77
ų
Cell a
3.9003
Å
Cell b
3.9003
Å
Cell c
9.6558
Å
α angle
78.35
°
β angle
78.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn2Fe
Tl
2.00 · 25.0%
Zn
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6116
eV/atom
Formation energy
0.5955
eV/atom
Corrected total energy
-22.0072
eV
Raw total energy
-22.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.9858
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zn9Fe4 Tl Fe

Computed at

2016-12-14 01:03:15

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: agm002830786).

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 agm002830786
data_agm002830786
_cell_length_a     3.90027
_cell_length_b     3.90027
_cell_length_c     9.65578
_cell_angle_alpha  78.34807
_cell_angle_beta   78.34807
_cell_angle_gamma  90.00000
_cell_volume       140.76613
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.56458 0.12500 0.25000 1.00000
  Zn2 Zn 0.18542 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.43542 0.75000 1.00000
  Zn4 Zn 0.87500 0.81458 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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