Navigation

HEAS Data Platform · Materials Science Database

TmUF7

Alexandria ALEX

Alex-ID: agm024186517 · Space group: P2_1/c (#14)

Basic Information

Formula
TmUF7
Alex-ID
agm024186517
Elements
3
Sites
36
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
612.35
ų
Cell a
9.3876
Å
Cell b
5.9199
Å
Cell c
12.5097
Å
α angle
90.00
°
β angle
118.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmUF7
Tm
4.00 · 11.1%
U
4.00 · 11.1%
F
28.00 · 77.8%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-4.2068
eV/atom
Corrected total energy
-254.2590
eV
Raw total energy
-254.2590
eV

Electronic Structure

Indirect band gap
0.1643
eV
Direct band gap
0.1643
eV
DOS at Fermi level
21.5774
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_220_spg14

Decomposition

TmU3F15 TmF3

Computed at

2025-01-19 14:03:23

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: agm024186517).

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 agm024186517
data_agm024186517
_cell_length_a     9.38764
_cell_length_b     5.91992
_cell_length_c     12.50973
_cell_angle_alpha  90.00000
_cell_angle_beta   118.26091
_cell_angle_gamma  90.00000
_cell_volume       612.34739
_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
  Tm1 Tm 0.27159 0.25232 0.54204 1.00000
  Tm2 Tm 0.72841 0.75232 0.95796 1.00000
  Tm3 Tm 0.72841 0.74768 0.45796 1.00000
  Tm4 Tm 0.27159 0.24768 0.04204 1.00000
  U1 U 0.80712 0.25187 0.73363 1.00000
  U2 U 0.19288 0.75187 0.76637 1.00000
  U3 U 0.19288 0.74813 0.26637 1.00000
  U4 U 0.80712 0.24813 0.23363 1.00000
  F1 F 0.71181 0.52740 0.08470 1.00000
  F2 F 0.28819 0.02740 0.41530 1.00000
  F3 F 0.28819 0.47260 0.91530 1.00000
  F4 F 0.71181 0.97260 0.58470 1.00000
  F5 F 0.26578 0.55260 0.44179 1.00000
  F6 F 0.73422 0.05260 0.05821 1.00000
  F7 F 0.73422 0.44740 0.55821 1.00000
  F8 F 0.26578 0.94740 0.94179 1.00000
  F9 F 0.52977 0.22719 0.14222 1.00000
  F10 F 0.47023 0.72719 0.35778 1.00000
  F11 F 0.47023 0.77281 0.85778 1.00000
  F12 F 0.52977 0.27281 0.64222 1.00000
  F13 F 0.01489 0.24986 0.93368 1.00000
  F14 F 0.98511 0.74986 0.56632 1.00000
  F15 F 0.98511 0.75014 0.06632 1.00000
  F16 F 0.01489 0.25014 0.43368 1.00000
  F17 F 0.73318 0.01113 0.34192 1.00000
  F18 F 0.26682 0.51113 0.15808 1.00000
  F19 F 0.26682 0.98887 0.65808 1.00000
  F20 F 0.73318 0.48887 0.84192 1.00000
  F21 F 0.74948 0.97301 0.82604 1.00000
  F22 F 0.25052 0.47301 0.67396 1.00000
  F23 F 0.25052 0.02699 0.17396 1.00000
  F24 F 0.74948 0.52699 0.32604 1.00000
  F25 F 0.97970 0.57385 0.76522 1.00000
  F26 F 0.02030 0.07385 0.73478 1.00000
  F27 F 0.02030 0.42615 0.23478 1.00000
  F28 F 0.97970 0.92615 0.26522 1.00000
Get direct link