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Th2UFe4

Alexandria ALEX

Alex-ID: agm043962860 · Space group: C2/m (#12)

Basic Information

Formula
Th2UFe4
Alex-ID
agm043962860
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.95
ų
Cell a
4.1750
Å
Cell b
5.8015
Å
Cell c
6.1797
Å
α angle
106.60
°
β angle
89.99
°
γ angle
111.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2UFe4
Th
2.00 · 28.6%
U
1.00 · 14.3%
Fe
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-60.3008
eV
Raw total energy
-60.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2656
Total magnetisation
1.4579
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Th7Fe3 ThUFe2 Th2Fe7

Computed at

2025-02-07 01:54:43

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: agm043962860).

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 agm043962860
data_agm043962860
_cell_length_a     4.17502
_cell_length_b     5.80148
_cell_length_c     6.17969
_cell_angle_alpha  106.60294
_cell_angle_beta   89.99121
_cell_angle_gamma  111.08470
_cell_volume       132.95136
_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 0.32913 0.65834 0.29386 1.00000
  Th2 Th 0.67087 0.34166 0.70614 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.39064 0.78163 0.83053 1.00000
  Fe2 Fe 0.93883 0.87772 0.62102 1.00000
  Fe3 Fe 0.06117 0.12228 0.37898 1.00000
  Fe4 Fe 0.60936 0.21837 0.16947 1.00000
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