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HEAS Data Platform · Materials Science Database

LaUF7

Alexandria ALEX

Alex-ID: agm024112974 · Space group: P2_1/m (#11)

Basic Information

Formula
LaUF7
Alex-ID
agm024112974
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
352.81
ų
Cell a
6.5120
Å
Cell b
6.2674
Å
Cell c
8.8819
Å
α angle
90.00
°
β angle
103.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaUF7
La
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-4.2143
eV/atom
Corrected total energy
-128.1756
eV
Raw total energy
-128.1756
eV

Electronic Structure

Indirect band gap
0.2026
eV
Direct band gap
0.2032
eV
DOS at Fermi level
10.0728
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

LaU3F15 LaF3

Computed at

2024-12-08 09:47:16

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: agm024112974).

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 agm024112974
data_agm024112974
_cell_length_a     6.51202
_cell_length_b     6.26745
_cell_length_c     8.88187
_cell_angle_alpha  90.00000
_cell_angle_beta   103.27811
_cell_angle_gamma  90.00000
_cell_volume       352.81150
_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
  La1 La 0.65062 0.29692 0.68771 1.00000
  La2 La 0.34938 0.79692 0.31229 1.00000
  U1 U 0.81511 0.29682 0.22516 1.00000
  U2 U 0.18489 0.79682 0.77484 1.00000
  F1 F 0.50239 0.04611 0.49989 1.00000
  F2 F 0.49761 0.54611 0.50011 1.00000
  F3 F 0.92857 0.56051 0.75506 1.00000
  F4 F 0.07143 0.06051 0.24494 1.00000
  F5 F 0.93411 0.03911 0.75522 1.00000
  F6 F 0.06589 0.53911 0.24478 1.00000
  F7 F 0.42243 0.05194 0.79423 1.00000
  F8 F 0.57757 0.55194 0.20577 1.00000
  F9 F 0.77615 0.29663 0.97693 1.00000
  F10 F 0.22385 0.79663 0.02307 1.00000
  F11 F 0.85877 0.29921 0.47360 1.00000
  F12 F 0.14123 0.79921 0.52640 1.00000
  F13 F 0.41760 0.53674 0.79417 1.00000
  F14 F 0.58240 0.03674 0.20583 1.00000
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