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YTh2(UFe2)3

Alexandria ALEX

Alex-ID: agm048090645 · Space group: C2/m (#12)

Basic Information

Formula
YTh2(UFe2)3
Alex-ID
agm048090645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.46
ų
Cell a
5.7771
Å
Cell b
7.0929
Å
Cell c
7.1248
Å
α angle
109.56
°
β angle
101.83
°
γ angle
113.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2(UFe2)3
Y
1.00 · 8.3%
Th
2.00 · 16.7%
U
3.00 · 25.0%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-108.2205
eV
Raw total energy
-108.2205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

YUFe2 ThUFe2

Computed at

2024-12-21 10:28:17

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: agm048090645).

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 agm048090645
data_agm048090645
_cell_length_a     5.77712
_cell_length_b     7.09289
_cell_length_c     7.12481
_cell_angle_alpha  109.56481
_cell_angle_beta   101.83377
_cell_angle_gamma  113.73315
_cell_volume       231.45899
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33316 0.33313 0.66593 1.00000
  Th2 Th 0.66684 0.66687 0.33407 1.00000
  U1 U 0.66538 0.16515 0.33050 1.00000
  U2 U 0.33462 0.83485 0.66950 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.07191 0.46570 0.33414 1.00000
  Fe2 Fe 0.60080 0.20103 0.00022 1.00000
  Fe3 Fe 0.92809 0.53430 0.66586 1.00000
  Fe4 Fe 0.73768 0.13131 0.66525 1.00000
  Fe5 Fe 0.39920 0.79897 0.99978 1.00000
  Fe6 Fe 0.26232 0.86869 0.33475 1.00000
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