Navigation

HEAS Data Platform · Materials Science Database

UPbF7

Alexandria ALEX

Alex-ID: agm024197340 · Space group: P2_1/m (#11)

Basic Information

Formula
UPbF7
Alex-ID
agm024197340
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
344.01
ų
Cell a
5.8764
Å
Cell b
6.9386
Å
Cell c
8.4800
Å
α angle
90.00
°
β angle
95.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPbF7
U
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5100
eV/atom
Corrected total energy
-113.0608
eV
Raw total energy
-113.0608
eV

Electronic Structure

Indirect band gap
0.5404
eV
Direct band gap
0.5404
eV
DOS at Fermi level
0.0370
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

UF5 PbF2

Computed at

2025-01-22 13:34:12

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: agm024197340).

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 agm024197340
data_agm024197340
_cell_length_a     5.87641
_cell_length_b     6.93864
_cell_length_c     8.48000
_cell_angle_alpha  90.00000
_cell_angle_beta   95.78399
_cell_angle_gamma  90.00000
_cell_volume       344.00599
_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 0.17332 0.75000 0.73503 1.00000
  U2 U 0.82668 0.25000 0.26497 1.00000
  Pb1 Pb 0.65741 0.25000 0.71337 1.00000
  Pb2 Pb 0.34259 0.75000 0.28663 1.00000
  F1 F 0.91304 0.94848 0.78096 1.00000
  F2 F 0.08696 0.05152 0.21904 1.00000
  F3 F 0.08696 0.44848 0.21904 1.00000
  F4 F 0.91304 0.55152 0.78096 1.00000
  F5 F 0.35269 0.47394 0.74883 1.00000
  F6 F 0.64731 0.52606 0.25117 1.00000
  F7 F 0.64731 0.97394 0.25117 1.00000
  F8 F 0.35269 0.02606 0.74883 1.00000
  F9 F 0.70122 0.25000 0.02386 1.00000
  F10 F 0.29878 0.75000 0.97614 1.00000
  F11 F 0.54437 0.25000 0.43412 1.00000
  F12 F 0.45563 0.75000 0.56588 1.00000
  F13 F 0.98904 0.25000 0.49653 1.00000
  F14 F 0.01096 0.75000 0.50347 1.00000
Get direct link