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U2Fe3Sb2

Alexandria ALEX

Alex-ID: agm005560799 · Space group: C2/m (#12)

Basic Information

Formula
U2Fe3Sb2
Alex-ID
agm005560799
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.57
ų
Cell a
4.4604
Å
Cell b
4.7188
Å
Cell c
6.5871
Å
α angle
96.28
°
β angle
109.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Fe3Sb2
U
2.00 · 28.6%
Fe
3.00 · 42.9%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.1403
eV/atom
Corrected total energy
-57.1914
eV
Raw total energy
-57.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.5271
Total magnetisation
-1.2052
μB

Additional Information

Prototype ID

A2B2C3_201_spg12

Decomposition

UFeSb Fe

Computed at

2023-06-06 16:56:02.850251

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: agm005560799).

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 agm005560799
data_agm005560799
_cell_length_a     4.46042
_cell_length_b     4.71883
_cell_length_c     6.58710
_cell_angle_alpha  96.28251
_cell_angle_beta   109.78994
_cell_angle_gamma  90.00000
_cell_volume       129.57144
_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
  U1 U 0.85335 0.62392 0.70670 1.00000
  U2 U 0.14665 0.37608 0.29330 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.78218 0.18460 0.56437 1.00000
  Fe3 Fe 0.21782 0.81540 0.43563 1.00000
  Sb1 Sb 0.59953 0.83401 0.19906 1.00000
  Sb2 Sb 0.40047 0.16599 0.80094 1.00000
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