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HEAS Data Platform · Materials Science Database

YUF7

Alexandria ALEX

Alex-ID: agm024156526 · Space group: P2_1/c (#14)

Basic Information

Formula
YUF7
Alex-ID
agm024156526
Elements
3
Sites
36
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
626.68
ų
Cell a
9.3178
Å
Cell b
5.9635
Å
Cell c
12.6477
Å
α angle
90.00
°
β angle
116.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YUF7
Y
4.00 · 11.1%
U
4.00 · 11.1%
F
28.00 · 77.8%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-4.1840
eV/atom
Corrected total energy
-261.4056
eV
Raw total energy
-261.4056
eV

Electronic Structure

Indirect band gap
0.2277
eV
Direct band gap
0.2298
eV
DOS at Fermi level
18.6793
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_7_spg14

Decomposition

YU3F15 YF3

Computed at

2025-01-20 21:27:40

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: agm024156526).

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 agm024156526
data_agm024156526
_cell_length_a     9.31784
_cell_length_b     5.96352
_cell_length_c     12.64769
_cell_angle_alpha  90.00000
_cell_angle_beta   116.91262
_cell_angle_gamma  90.00000
_cell_volume       626.68159
_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 0.81723 0.25395 0.73191 1.00000
  Y2 Y 0.18277 0.75395 0.76809 1.00000
  Y3 Y 0.18277 0.74605 0.26809 1.00000
  Y4 Y 0.81723 0.24605 0.23191 1.00000
  U1 U 0.27264 0.25443 0.54513 1.00000
  U2 U 0.72736 0.75443 0.95487 1.00000
  U3 U 0.72736 0.74557 0.45487 1.00000
  U4 U 0.27264 0.24557 0.04513 1.00000
  F1 F 0.71114 0.51711 0.08147 1.00000
  F2 F 0.28886 0.01711 0.41853 1.00000
  F3 F 0.28886 0.48289 0.91853 1.00000
  F4 F 0.71114 0.98289 0.58147 1.00000
  F5 F 0.27989 0.55342 0.44381 1.00000
  F6 F 0.72011 0.05342 0.05619 1.00000
  F7 F 0.72011 0.44658 0.55619 1.00000
  F8 F 0.27989 0.94658 0.94381 1.00000
  F9 F 0.53086 0.23723 0.14692 1.00000
  F10 F 0.46914 0.73723 0.35308 1.00000
  F11 F 0.46914 0.76277 0.85308 1.00000
  F12 F 0.53086 0.26277 0.64692 1.00000
  F13 F 0.01489 0.24531 0.93850 1.00000
  F14 F 0.98511 0.74531 0.56150 1.00000
  F15 F 0.98511 0.75469 0.06150 1.00000
  F16 F 0.01489 0.25469 0.43850 1.00000
  F17 F 0.73647 0.01597 0.33928 1.00000
  F18 F 0.26353 0.51597 0.16072 1.00000
  F19 F 0.26353 0.98403 0.66072 1.00000
  F20 F 0.73647 0.48403 0.83928 1.00000
  F21 F 0.74950 0.97764 0.82347 1.00000
  F22 F 0.25050 0.47764 0.67653 1.00000
  F23 F 0.25050 0.02236 0.17653 1.00000
  F24 F 0.74950 0.52236 0.32347 1.00000
  F25 F 0.97944 0.54990 0.75880 1.00000
  F26 F 0.02056 0.04990 0.74120 1.00000
  F27 F 0.02056 0.45010 0.24120 1.00000
  F28 F 0.97944 0.95010 0.25880 1.00000
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