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ThZn5Fe3

Alexandria ALEX

Alex-ID: agm072525377 · Space group: P6/mmm (#191)

Basic Information

Formula
ThZn5Fe3
Alex-ID
agm072525377
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
145.32
ų
Cell a
5.0428
Å
Cell b
5.0428
Å
Cell c
6.5989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn5Fe3
Th
1.00 · 11.1%
Zn
5.00 · 55.6%
Fe
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-39.3581
eV
Raw total energy
-39.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9121
Total magnetisation
5.8303
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

ThZn4 Fe Th3Zn22

Computed at

2024-09-24 06:29:35.090043

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: agm072525377).

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 agm072525377
data_agm072525377
_cell_length_a     5.04276
_cell_length_b     5.04276
_cell_length_c     6.59889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       145.32423
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.66667 0.33333 0.80958 1.00000
  Zn3 Zn 0.33333 0.66667 0.19042 1.00000
  Zn4 Zn 0.33333 0.66667 0.80958 1.00000
  Zn5 Zn 0.66667 0.33333 0.19042 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
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