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SmTh2(UFe2)3

Alexandria ALEX

Alex-ID: agm048865005 · Space group: C2/m (#12)

Basic Information

Formula
SmTh2(UFe2)3
Alex-ID
agm048865005
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.08
ų
Cell a
5.8070
Å
Cell b
7.1280
Å
Cell c
7.1169
Å
α angle
109.49
°
β angle
114.01
°
γ angle
101.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2(UFe2)3
Sm
1.00 · 8.3%
Th
2.00 · 16.7%
U
3.00 · 25.0%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.1794
eV/atom
Corrected total energy
-106.3619
eV
Raw total energy
-106.3619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ThUFe2 SmUFe2

Computed at

2024-12-05 03:34:10

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: agm048865005).

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 agm048865005
data_agm048865005
_cell_length_a     5.80697
_cell_length_b     7.12804
_cell_length_c     7.11688
_cell_angle_alpha  109.49403
_cell_angle_beta   114.00562
_cell_angle_gamma  101.77836
_cell_volume       233.08250
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66671 0.33384 0.66677 1.00000
  Th2 Th 0.33329 0.66616 0.33323 1.00000
  U1 U 0.33428 0.66885 0.83452 1.00000
  U2 U 0.66572 0.33115 0.16548 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.92875 0.66539 0.53340 1.00000
  Fe2 Fe 0.39940 0.99978 0.79795 1.00000
  Fe3 Fe 0.07125 0.33461 0.46660 1.00000
  Fe4 Fe 0.26337 0.33525 0.86834 1.00000
  Fe5 Fe 0.60060 0.00022 0.20205 1.00000
  Fe6 Fe 0.73663 0.66475 0.13166 1.00000
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