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U2AuF11

Alexandria ALEX

Alex-ID: agm005249847 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
U2AuF11
Alex-ID
agm005249847
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
403.01
ų
Cell a
8.5712
Å
Cell b
8.5712
Å
Cell c
8.5712
Å
α angle
97.92
°
β angle
97.92
°
γ angle
136.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AuF11
U
4.00 · 14.3%
Au
2.00 · 7.1%
F
22.00 · 78.6%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
-3.2994
eV/atom
Corrected total energy
-175.3427
eV
Raw total energy
-175.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7293
Total magnetisation
3.9703
μB

Additional Information

Prototype ID

AB2C11_2_spg140

Decomposition

UF5 UF6 Au

Computed at

2023-05-11 06:16:26.650509

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: agm005249847).

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 agm005249847
data_agm005249847
_cell_length_a     8.57117
_cell_length_b     8.57117
_cell_length_c     8.57117
_cell_angle_alpha  97.91713
_cell_angle_beta   97.91713
_cell_angle_gamma  136.42883
_cell_volume       403.01250
_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 0.35580 0.85580 0.21160 1.00000
  U2 U 0.14420 0.35580 0.50000 1.00000
  U3 U 0.85580 0.64420 0.50000 1.00000
  U4 U 0.64420 0.14420 0.78840 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  F1 F 0.57290 0.25000 0.32290 1.00000
  F2 F 0.32887 0.40525 0.73412 1.00000
  F3 F 0.67113 0.59475 0.26588 1.00000
  F4 F 0.00000 0.50000 0.50000 1.00000
  F5 F 0.92710 0.25000 0.67710 1.00000
  F6 F 0.59475 0.32887 0.92363 1.00000
  F7 F 0.09475 0.17113 0.26588 1.00000
  F8 F 0.42710 0.75000 0.67710 1.00000
  F9 F 0.90525 0.82887 0.73412 1.00000
  F10 F 0.17113 0.90525 0.07637 1.00000
  F11 F 0.75000 0.42710 0.67710 1.00000
  F12 F 0.07290 0.75000 0.32290 1.00000
  F13 F 0.75000 0.07290 0.32290 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.50000 0.50000 0.50000 1.00000
  F16 F 0.25000 0.57290 0.32290 1.00000
  F17 F 0.82887 0.09475 0.92363 1.00000
  F18 F 0.50000 0.00000 0.00000 1.00000
  F19 F 0.25000 0.92710 0.67710 1.00000
  F20 F 0.40525 0.67113 0.07637 1.00000
  F21 F 0.50000 0.00000 0.50000 1.00000
  F22 F 0.00000 0.50000 0.00000 1.00000
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