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ThZn3Fe2

Alexandria ALEX

Alex-ID: agm043323955 · Space group: Cmmm (#65)

Basic Information

Formula
ThZn3Fe2
Alex-ID
agm043323955
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.07
ų
Cell a
5.3194
Å
Cell b
5.3194
Å
Cell c
4.1000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn3Fe2
Th
1.00 · 16.7%
Zn
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.0701
eV/atom
Corrected total energy
-28.6033
eV
Raw total energy
-28.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.8713
Total magnetisation
3.4301
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

ThZn4 Fe ThFe5

Computed at

2024-09-13 13:57:28.927033

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: agm043323955).

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 agm043323955
data_agm043323955
_cell_length_a     5.31938
_cell_length_b     5.31938
_cell_length_c     4.09995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.34969
_cell_volume       99.07463
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.17569 0.82431 0.00000 1.00000
  Zn2 Zn 0.82431 0.17569 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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