Navigation

HEAS Data Platform · Materials Science Database

ZrUF7

Alexandria ALEX

Alex-ID: agm024119118 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrUF7
Alex-ID
agm024119118
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
318.46
ų
Cell a
6.1824
Å
Cell b
6.1480
Å
Cell c
8.5744
Å
α angle
90.00
°
β angle
102.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrUF7
Zr
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9315
eV/atom
Corrected total energy
-130.3279
eV
Raw total energy
-130.3279
eV

Electronic Structure

Indirect band gap
0.0244
eV
Direct band gap
0.0300
eV
DOS at Fermi level
8.3191
Total magnetisation
6.0100
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

Zr2UF11 U4F15 U

Computed at

2024-12-10 19:51:16

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: agm024119118).

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 agm024119118
data_agm024119118
_cell_length_a     6.18239
_cell_length_b     6.14797
_cell_length_c     8.57441
_cell_angle_alpha  90.00000
_cell_angle_beta   102.27421
_cell_angle_gamma  90.00000
_cell_volume       318.45627
_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
  Zr1 Zr 0.18866 0.75000 0.77742 1.00000
  Zr2 Zr 0.81134 0.25000 0.22258 1.00000
  U1 U 0.33884 0.75000 0.31025 1.00000
  U2 U 0.66116 0.25000 0.68975 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.06251 0.02152 0.24054 1.00000
  F4 F 0.93749 0.52152 0.75946 1.00000
  F5 F 0.06251 0.47848 0.24054 1.00000
  F6 F 0.93749 0.97848 0.75946 1.00000
  F7 F 0.58279 0.49615 0.20636 1.00000
  F8 F 0.41721 0.99615 0.79364 1.00000
  F9 F 0.22728 0.75000 0.02014 1.00000
  F10 F 0.77272 0.25000 0.97986 1.00000
  F11 F 0.14005 0.75000 0.53113 1.00000
  F12 F 0.85995 0.25000 0.46887 1.00000
  F13 F 0.58279 0.00385 0.20636 1.00000
  F14 F 0.41721 0.50385 0.79364 1.00000
Get direct link