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YUF7

Alexandria ALEX

Alex-ID: agm024117832 · Space group: P2_1 (#4)

Basic Information

Formula
YUF7
Alex-ID
agm024117832
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
319.61
ų
Cell a
6.2315
Å
Cell b
6.1278
Å
Cell c
8.5624
Å
α angle
90.00
°
β angle
102.17
°
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
0.0163
eV/atom
Formation energy
-4.1753
eV/atom
Corrected total energy
-130.5461
eV
Raw total energy
-130.5461
eV

Electronic Structure

Indirect band gap
0.1070
eV
Direct band gap
0.1070
eV
DOS at Fermi level
9.3390
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

YU3F15 YF3

Computed at

2024-12-18 02:43:23

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: agm024117832).

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 agm024117832
data_agm024117832
_cell_length_a     6.23150
_cell_length_b     6.12778
_cell_length_c     8.56243
_cell_angle_alpha  90.00000
_cell_angle_beta   102.16957
_cell_angle_gamma  90.00000
_cell_volume       319.61078
_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 0.31428 0.29669 0.72731 1.00000
  Y2 Y 0.68572 0.79669 0.27269 1.00000
  U1 U 0.15864 0.29721 0.19334 1.00000
  U2 U 0.84136 0.79721 0.80666 1.00000
  F1 F 0.99537 0.05411 0.99806 1.00000
  F2 F 0.00463 0.55411 0.00194 1.00000
  F3 F 0.41323 0.55835 0.25342 1.00000
  F4 F 0.58677 0.05835 0.74658 1.00000
  F5 F 0.41209 0.03453 0.25157 1.00000
  F6 F 0.58791 0.53453 0.74843 1.00000
  F7 F 0.92698 0.06080 0.28805 1.00000
  F8 F 0.07302 0.56080 0.71195 1.00000
  F9 F 0.27301 0.29737 0.46820 1.00000
  F10 F 0.72699 0.79737 0.53180 1.00000
  F11 F 0.35493 0.29755 0.98754 1.00000
  F12 F 0.64507 0.79755 0.01246 1.00000
  F13 F 0.92137 0.52715 0.28675 1.00000
  F14 F 0.07863 0.02715 0.71325 1.00000
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