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U2FeS5

Alexandria ALEX

Alex-ID: agm005278726 · Space group: C2/c (#15)

Basic Information

Formula
U2FeS5
Alex-ID
agm005278726
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.77
ų
Cell a
7.8629
Å
Cell b
7.8629
Å
Cell c
6.9517
Å
α angle
83.07
°
β angle
83.07
°
γ angle
44.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2FeS5
U
4.00 · 25.0%
Fe
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-1.5282
eV/atom
Corrected total energy
-127.8034
eV
Raw total energy
-121.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
31.2211
Total magnetisation
11.5204
μB

Additional Information

Prototype ID

AB2C5_167_spg15

Decomposition

FeS US2

Computed at

2023-05-07 10:55:52.066273

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: agm005278726).

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 agm005278726
data_agm005278726
_cell_length_a     7.86292
_cell_length_b     7.86292
_cell_length_c     6.95165
_cell_angle_alpha  83.06633
_cell_angle_beta   83.06633
_cell_angle_gamma  44.89814
_cell_volume       300.76696
_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 0.31384 0.90502 0.41450 1.00000
  U2 U 0.09498 0.68616 0.08550 1.00000
  U3 U 0.90502 0.31384 0.91450 1.00000
  U4 U 0.68616 0.09498 0.58550 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  S1 S 0.30783 0.13477 0.69115 1.00000
  S2 S 0.86523 0.69217 0.80885 1.00000
  S3 S 0.69217 0.86523 0.30885 1.00000
  S4 S 0.13477 0.30783 0.19115 1.00000
  S5 S 0.52415 0.29076 0.92480 1.00000
  S6 S 0.70924 0.47585 0.57520 1.00000
  S7 S 0.90304 0.09696 0.25000 1.00000
  S8 S 0.09696 0.90304 0.75000 1.00000
  S9 S 0.29076 0.52415 0.42480 1.00000
  S10 S 0.47585 0.70924 0.07520 1.00000
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