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ThUF7

Alexandria ALEX

Alex-ID: agm024229301 · Space group: P2_1/m (#11)

Basic Information

Formula
ThUF7
Alex-ID
agm024229301
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
360.09
ų
Cell a
6.4721
Å
Cell b
6.4020
Å
Cell c
8.9074
Å
α angle
90.00
°
β angle
102.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThUF7
Th
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-4.1268
eV/atom
Corrected total energy
-131.5918
eV
Raw total energy
-131.5918
eV

Electronic Structure

Indirect band gap
0.3207
eV
Direct band gap
0.3207
eV
DOS at Fermi level
1.9332
Total magnetisation
6.1207
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

U4F15 U ThF4

Computed at

2024-12-10 19:37:30

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: agm024229301).

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 agm024229301
data_agm024229301
_cell_length_a     6.47212
_cell_length_b     6.40197
_cell_length_c     8.90744
_cell_angle_alpha  90.00000
_cell_angle_beta   102.67080
_cell_angle_gamma  90.00000
_cell_volume       360.08527
_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
  Th1 Th 0.81357 0.75000 0.22191 1.00000
  Th2 Th 0.18643 0.25000 0.77809 1.00000
  U1 U 0.65291 0.75000 0.68286 1.00000
  U2 U 0.34709 0.25000 0.31714 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.92030 0.01523 0.75592 1.00000
  F4 F 0.07970 0.51523 0.24408 1.00000
  F5 F 0.92030 0.48477 0.75592 1.00000
  F6 F 0.07970 0.98477 0.24408 1.00000
  F7 F 0.42226 0.51188 0.79288 1.00000
  F8 F 0.57774 0.01188 0.20712 1.00000
  F9 F 0.77504 0.75000 0.96705 1.00000
  F10 F 0.22496 0.25000 0.03295 1.00000
  F11 F 0.85966 0.75000 0.48137 1.00000
  F12 F 0.14034 0.25000 0.51863 1.00000
  F13 F 0.42226 0.98812 0.79288 1.00000
  F14 F 0.57774 0.48812 0.20712 1.00000
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