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HEAS Data Platform · Materials Science Database

LaUF7

Alexandria ALEX

Alex-ID: agm024132564 · Space group: P2_1/c (#14)

Basic Information

Formula
LaUF7
Alex-ID
agm024132564
Elements
3
Sites
36
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
695.16
ų
Cell a
9.6886
Å
Cell b
6.1602
Å
Cell c
13.1095
Å
α angle
90.00
°
β angle
117.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaUF7
La
4.00 · 11.1%
U
4.00 · 11.1%
F
28.00 · 77.8%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-4.2144
eV/atom
Corrected total energy
-256.3549
eV
Raw total energy
-256.3549
eV

Electronic Structure

Indirect band gap
0.2183
eV
Direct band gap
0.2205
eV
DOS at Fermi level
20.9062
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_220_spg14

Decomposition

LaU3F15 LaF3

Computed at

2024-12-31 05:58:14

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: agm024132564).

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 agm024132564
data_agm024132564
_cell_length_a     9.68858
_cell_length_b     6.16018
_cell_length_c     13.10949
_cell_angle_alpha  90.00000
_cell_angle_beta   117.31824
_cell_angle_gamma  90.00000
_cell_volume       695.15696
_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 0.81421 0.25504 0.23270 1.00000
  La2 La 0.18579 0.75504 0.26730 1.00000
  La3 La 0.18579 0.74496 0.76730 1.00000
  La4 La 0.81421 0.24496 0.73270 1.00000
  U1 U 0.27366 0.25388 0.04422 1.00000
  U2 U 0.72634 0.75388 0.45578 1.00000
  U3 U 0.72634 0.74612 0.95578 1.00000
  U4 U 0.27366 0.24612 0.54422 1.00000
  F1 F 0.71098 0.52647 0.57917 1.00000
  F2 F 0.28902 0.02647 0.92083 1.00000
  F3 F 0.28902 0.47353 0.42083 1.00000
  F4 F 0.71098 0.97353 0.07917 1.00000
  F5 F 0.28436 0.54201 0.94763 1.00000
  F6 F 0.71564 0.04201 0.55237 1.00000
  F7 F 0.71564 0.45799 0.05237 1.00000
  F8 F 0.28436 0.95799 0.44763 1.00000
  F9 F 0.52370 0.23808 0.64470 1.00000
  F10 F 0.47630 0.73808 0.85530 1.00000
  F11 F 0.47630 0.76192 0.35530 1.00000
  F12 F 0.52370 0.26192 0.14470 1.00000
  F13 F 0.02409 0.24397 0.44135 1.00000
  F14 F 0.97591 0.74397 0.05865 1.00000
  F15 F 0.97591 0.75603 0.55865 1.00000
  F16 F 0.02409 0.25603 0.94135 1.00000
  F17 F 0.73570 0.01505 0.84832 1.00000
  F18 F 0.26430 0.51505 0.65168 1.00000
  F19 F 0.26430 0.98495 0.15168 1.00000
  F20 F 0.73570 0.48495 0.34832 1.00000
  F21 F 0.74856 0.96988 0.32962 1.00000
  F22 F 0.25144 0.46988 0.17038 1.00000
  F23 F 0.25144 0.03012 0.67038 1.00000
  F24 F 0.74856 0.53012 0.82962 1.00000
  F25 F 0.97590 0.55916 0.26032 1.00000
  F26 F 0.02410 0.05916 0.23968 1.00000
  F27 F 0.02410 0.44084 0.73968 1.00000
  F28 F 0.97590 0.94084 0.76032 1.00000
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