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UVF7

Alexandria ALEX

Alex-ID: agm024221300 · Space group: P2_1 (#4)

Basic Information

Formula
UVF7
Alex-ID
agm024221300
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
277.37
ų
Cell a
5.9548
Å
Cell b
5.8014
Å
Cell c
8.1930
Å
α angle
90.00
°
β angle
101.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UVF7
U
2.00 · 11.1%
V
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-3.6363
eV/atom
Corrected total energy
-126.1549
eV
Raw total energy
-122.7909
eV

Electronic Structure

Indirect band gap
0.1536
eV
Direct band gap
0.1542
eV
DOS at Fermi level
10.0190
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

VF3 UF4

Computed at

2025-01-13 08:36:56

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: agm024221300).

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 agm024221300
data_agm024221300
_cell_length_a     5.95476
_cell_length_b     5.80139
_cell_length_c     8.19297
_cell_angle_alpha  90.00000
_cell_angle_beta   101.47628
_cell_angle_gamma  90.00000
_cell_volume       277.37480
_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 0.16683 0.29646 0.19925 1.00000
  U2 U 0.83317 0.79646 0.80075 1.00000
  V1 V 0.31014 0.29125 0.72859 1.00000
  V2 V 0.68986 0.79125 0.27141 1.00000
  F1 F 0.95625 0.10595 0.98445 1.00000
  F2 F 0.04375 0.60595 0.01555 1.00000
  F3 F 0.43597 0.56551 0.26425 1.00000
  F4 F 0.56403 0.06551 0.73575 1.00000
  F5 F 0.44656 0.03883 0.25497 1.00000
  F6 F 0.55344 0.53883 0.74503 1.00000
  F7 F 0.94433 0.01565 0.29131 1.00000
  F8 F 0.05567 0.51565 0.70869 1.00000
  F9 F 0.27173 0.29587 0.48648 1.00000
  F10 F 0.72827 0.79587 0.51352 1.00000
  F11 F 0.36010 0.29336 0.97048 1.00000
  F12 F 0.63990 0.79336 0.02952 1.00000
  F13 F 0.90145 0.51955 0.28509 1.00000
  F14 F 0.09855 0.01955 0.71491 1.00000
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