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HEAS Data Platform · Materials Science Database

Th3ZnFe5

Alexandria ALEX

Alex-ID: agm072175108 · Space group: Cm (#8)

Basic Information

Formula
Th3ZnFe5
Alex-ID
agm072175108
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.59
ų
Cell a
5.8607
Å
Cell b
5.8607
Å
Cell c
9.2539
Å
α angle
57.71
°
β angle
57.71
°
γ angle
38.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ZnFe5
Th
3.00 · 33.3%
Zn
1.00 · 11.1%
Fe
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-65.8152
eV
Raw total energy
-65.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
9.3052
Total magnetisation
7.1116
μB

Additional Information

Prototype ID

AB3C5_1225_spg8

Decomposition

Th2Fe7 Th7Fe3 ThZn2

Computed at

2024-09-24 06:58:26.009659

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: agm072175108).

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 agm072175108
data_agm072175108
_cell_length_a     5.86065
_cell_length_b     5.86065
_cell_length_c     9.25393
_cell_angle_alpha  57.71289
_cell_angle_beta   57.71289
_cell_angle_gamma  38.93181
_cell_volume       164.58638
_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 0.31143 0.31143 0.60209 1.00000
  Th2 Th 0.69257 0.69257 0.37540 1.00000
  Th3 Th 0.73751 0.73751 0.95663 1.00000
  Zn1 Zn 0.99750 0.99750 0.99951 1.00000
  Fe1 Fe 0.31117 0.31117 0.10598 1.00000
  Fe2 Fe 0.51491 0.51491 0.78930 1.00000
  Fe3 Fe 0.44691 0.44691 0.23304 1.00000
  Fe4 Fe 0.02816 0.02816 0.29570 1.00000
  Fe5 Fe 0.00610 0.00610 0.64235 1.00000
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