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SmThF7

Alexandria ALEX

Alex-ID: agm024280446 · Space group: P2_1 (#4)

Basic Information

Formula
SmThF7
Alex-ID
agm024280446
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
340.30
ų
Cell a
6.4381
Å
Cell b
6.2061
Å
Cell c
8.7466
Å
α angle
90.00
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmThF7
Sm
2.00 · 11.1%
Th
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-4.4539
eV/atom
Corrected total energy
-124.3491
eV
Raw total energy
-124.3491
eV

Electronic Structure

Indirect band gap
6.3901
eV
Direct band gap
6.3910
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1529
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ThF4 SmF3

Computed at

2025-01-14 13:57:31

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: agm024280446).

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 agm024280446
data_agm024280446
_cell_length_a     6.43806
_cell_length_b     6.20609
_cell_length_c     8.74657
_cell_angle_alpha  90.00000
_cell_angle_beta   103.15336
_cell_angle_gamma  90.00000
_cell_volume       340.30224
_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
  Sm1 Sm 0.14736 0.29735 0.18434 1.00000
  Sm2 Sm 0.85264 0.79735 0.81566 1.00000
  Th1 Th 0.31788 0.29574 0.72612 1.00000
  Th2 Th 0.68212 0.79574 0.27388 1.00000
  F1 F 0.99887 0.05274 0.99676 1.00000
  F2 F 0.00113 0.55274 0.00324 1.00000
  F3 F 0.41101 0.56104 0.25513 1.00000
  F4 F 0.58899 0.06104 0.74487 1.00000
  F5 F 0.42158 0.04353 0.25409 1.00000
  F6 F 0.57842 0.54353 0.74591 1.00000
  F7 F 0.93056 0.05542 0.29115 1.00000
  F8 F 0.06944 0.55542 0.70885 1.00000
  F9 F 0.26926 0.29882 0.46548 1.00000
  F10 F 0.73074 0.79882 0.53452 1.00000
  F11 F 0.36017 0.30114 0.98707 1.00000
  F12 F 0.63983 0.80114 0.01293 1.00000
  F13 F 0.91151 0.51788 0.28945 1.00000
  F14 F 0.08849 0.01788 0.71055 1.00000
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