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TbUF7

Alexandria ALEX

Alex-ID: agm024248111 · Space group: P2_1/m (#11)

Basic Information

Formula
TbUF7
Alex-ID
agm024248111
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
318.15
ų
Cell a
6.3016
Å
Cell b
6.0505
Å
Cell c
8.5889
Å
α angle
90.00
°
β angle
103.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbUF7
Tb
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-4.2007
eV/atom
Corrected total energy
-127.3418
eV
Raw total energy
-127.3418
eV

Electronic Structure

Indirect band gap
0.2211
eV
Direct band gap
0.2212
eV
DOS at Fermi level
9.0871
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbU3F15 TbF3

Computed at

2024-12-18 02:24:15

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: agm024248111).

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 agm024248111
data_agm024248111
_cell_length_a     6.30159
_cell_length_b     6.05052
_cell_length_c     8.58886
_cell_angle_alpha  90.00000
_cell_angle_beta   103.70528
_cell_angle_gamma  90.00000
_cell_volume       318.15114
_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
  Tb1 Tb 0.64618 0.29727 0.68436 1.00000
  Tb2 Tb 0.35382 0.79727 0.31564 1.00000
  U1 U 0.81786 0.29654 0.22616 1.00000
  U2 U 0.18214 0.79654 0.77384 1.00000
  F1 F 0.49977 0.04974 0.49854 1.00000
  F2 F 0.50023 0.54974 0.50146 1.00000
  F3 F 0.91340 0.55649 0.75486 1.00000
  F4 F 0.08660 0.05649 0.24514 1.00000
  F5 F 0.91980 0.04435 0.75416 1.00000
  F6 F 0.08020 0.54435 0.24584 1.00000
  F7 F 0.42899 0.05934 0.79221 1.00000
  F8 F 0.57101 0.55934 0.20779 1.00000
  F9 F 0.77363 0.29762 0.96980 1.00000
  F10 F 0.22637 0.79762 0.03020 1.00000
  F11 F 0.86136 0.29963 0.48306 1.00000
  F12 F 0.13864 0.79963 0.51694 1.00000
  F13 F 0.41821 0.52288 0.79114 1.00000
  F14 F 0.58179 0.02288 0.20886 1.00000
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