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HEAS Data Platform · Materials Science Database

UTiF7

Alexandria ALEX

Alex-ID: agm024280402 · Space group: P2_1 (#4)

Basic Information

Formula
UTiF7
Alex-ID
agm024280402
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
278.41
ų
Cell a
6.0787
Å
Cell b
5.6797
Å
Cell c
8.2238
Å
α angle
90.00
°
β angle
101.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTiF7
U
2.00 · 11.1%
Ti
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-3.8541
eV/atom
Corrected total energy
-127.6278
eV
Raw total energy
-127.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
14.9908
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

UTiF7

Computed at

2024-12-18 02:30:31

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: agm024280402).

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 agm024280402
data_agm024280402
_cell_length_a     6.07865
_cell_length_b     5.67967
_cell_length_c     8.22376
_cell_angle_alpha  90.00000
_cell_angle_beta   101.31019
_cell_angle_gamma  90.00000
_cell_volume       278.40919
_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 0.16630 0.29981 0.19369 1.00000
  U2 U 0.83370 0.79981 0.80631 1.00000
  Ti1 Ti 0.30752 0.29103 0.72345 1.00000
  Ti2 Ti 0.69248 0.79103 0.27655 1.00000
  F1 F 0.92948 0.13350 0.97573 1.00000
  F2 F 0.07052 0.63350 0.02427 1.00000
  F3 F 0.45378 0.55819 0.26966 1.00000
  F4 F 0.54622 0.05819 0.73034 1.00000
  F5 F 0.46222 0.03698 0.25843 1.00000
  F6 F 0.53778 0.53698 0.74157 1.00000
  F7 F 0.94324 0.00797 0.28692 1.00000
  F8 F 0.05676 0.50797 0.71308 1.00000
  F9 F 0.26354 0.29606 0.48584 1.00000
  F10 F 0.73646 0.79606 0.51416 1.00000
  F11 F 0.35084 0.28009 0.96305 1.00000
  F12 F 0.64916 0.78009 0.03695 1.00000
  F13 F 0.89911 0.52072 0.28602 1.00000
  F14 F 0.10089 0.02072 0.71398 1.00000
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