Navigation

HEAS Data Platform · Materials Science Database

LaThF7

Alexandria ALEX

Alex-ID: agm024111275 · Space group: P2_1 (#4)

Basic Information

Formula
LaThF7
Alex-ID
agm024111275
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
363.81
ų
Cell a
6.5976
Å
Cell b
6.3280
Å
Cell c
8.9451
Å
α angle
90.00
°
β angle
103.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaThF7
La
2.00 · 11.1%
Th
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-4.4779
eV/atom
Corrected total energy
-125.1889
eV
Raw total energy
-125.1889
eV

Electronic Structure

Indirect band gap
6.3820
eV
Direct band gap
6.3820
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1660
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ThF4 LaF3

Computed at

2025-01-14 14:15:27

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: agm024111275).

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 agm024111275
data_agm024111275
_cell_length_a     6.59764
_cell_length_b     6.32802
_cell_length_c     8.94507
_cell_angle_alpha  90.00000
_cell_angle_beta   103.04843
_cell_angle_gamma  90.00000
_cell_volume       363.81417
_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 0.65070 0.29749 0.68620 1.00000
  La2 La 0.34930 0.79749 0.31380 1.00000
  Th1 Th 0.81586 0.29587 0.22543 1.00000
  Th2 Th 0.18414 0.79587 0.77457 1.00000
  F1 F 0.49638 0.05518 0.49585 1.00000
  F2 F 0.50362 0.55518 0.50415 1.00000
  F3 F 0.92173 0.56262 0.75599 1.00000
  F4 F 0.07827 0.06262 0.24401 1.00000
  F5 F 0.93072 0.04037 0.75498 1.00000
  F6 F 0.06928 0.54037 0.24502 1.00000
  F7 F 0.42811 0.04900 0.79188 1.00000
  F8 F 0.57189 0.54900 0.20812 1.00000
  F9 F 0.77091 0.29882 0.97034 1.00000
  F10 F 0.22909 0.79882 0.02966 1.00000
  F11 F 0.85820 0.29945 0.48069 1.00000
  F12 F 0.14180 0.79945 0.51931 1.00000
  F13 F 0.40983 0.52499 0.79051 1.00000
  F14 F 0.59017 0.02499 0.20949 1.00000
Get direct link