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HEAS Data Platform · Materials Science Database

YUF7

Alexandria ALEX

Alex-ID: agm024152037 · Space group: P2_1 (#4)

Basic Information

Formula
YUF7
Alex-ID
agm024152037
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
316.93
ų
Cell a
6.2932
Å
Cell b
6.0368
Å
Cell c
8.5867
Å
α angle
90.00
°
β angle
103.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YUF7
Y
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-4.1842
eV/atom
Corrected total energy
-130.7050
eV
Raw total energy
-130.7050
eV

Electronic Structure

Indirect band gap
0.2240
eV
Direct band gap
0.2246
eV
DOS at Fermi level
9.2866
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

YU3F15 YF3

Computed at

2024-12-05 04:44:15

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: agm024152037).

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 agm024152037
data_agm024152037
_cell_length_a     6.29321
_cell_length_b     6.03681
_cell_length_c     8.58666
_cell_angle_alpha  90.00000
_cell_angle_beta   103.70499
_cell_angle_gamma  90.00000
_cell_volume       316.92723
_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 0.14577 0.29732 0.18402 1.00000
  Y2 Y 0.85423 0.79732 0.81598 1.00000
  U1 U 0.31841 0.29653 0.72609 1.00000
  U2 U 0.68159 0.79653 0.27391 1.00000
  F1 F 0.99914 0.05046 0.99833 1.00000
  F2 F 0.00086 0.55046 0.00167 1.00000
  F3 F 0.41204 0.55629 0.25492 1.00000
  F4 F 0.58796 0.05629 0.74508 1.00000
  F5 F 0.41836 0.04452 0.25425 1.00000
  F6 F 0.58164 0.54452 0.74575 1.00000
  F7 F 0.92958 0.05910 0.29220 1.00000
  F8 F 0.07042 0.55910 0.70780 1.00000
  F9 F 0.27351 0.29819 0.46978 1.00000
  F10 F 0.72649 0.79819 0.53022 1.00000
  F11 F 0.36260 0.29944 0.98293 1.00000
  F12 F 0.63740 0.79944 0.01707 1.00000
  F13 F 0.91748 0.52190 0.29071 1.00000
  F14 F 0.08252 0.02190 0.70929 1.00000
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