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ThScF7

Alexandria ALEX

Alex-ID: agm024189699 · Space group: P2_1 (#4)

Basic Information

Formula
ThScF7
Alex-ID
agm024189699
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
299.72
ų
Cell a
6.1590
Å
Cell b
5.9069
Å
Cell c
8.3963
Å
α angle
90.00
°
β angle
101.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThScF7
Th
2.00 · 11.1%
Sc
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-4.4226
eV/atom
Corrected total energy
-127.0018
eV
Raw total energy
-127.0018
eV

Electronic Structure

Indirect band gap
6.4044
eV
Direct band gap
6.4243
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ScF3 ThF4

Computed at

2025-01-02 09:59:05

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: agm024189699).

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 agm024189699
data_agm024189699
_cell_length_a     6.15896
_cell_length_b     5.90694
_cell_length_c     8.39634
_cell_angle_alpha  90.00000
_cell_angle_beta   101.12766
_cell_angle_gamma  90.00000
_cell_volume       299.72131
_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
  Th1 Th 0.66673 0.29946 0.19682 1.00000
  Th2 Th 0.33327 0.79946 0.80318 1.00000
  Sc1 Sc 0.80859 0.29251 0.72619 1.00000
  Sc2 Sc 0.19141 0.79251 0.27381 1.00000
  F1 F 0.44513 0.11501 0.97929 1.00000
  F2 F 0.55487 0.61501 0.02071 1.00000
  F3 F 0.94334 0.56064 0.26591 1.00000
  F4 F 0.05666 0.06064 0.73409 1.00000
  F5 F 0.94469 0.03067 0.25462 1.00000
  F6 F 0.05531 0.53067 0.74538 1.00000
  F7 F 0.44288 0.01938 0.28673 1.00000
  F8 F 0.55712 0.51938 0.71327 1.00000
  F9 F 0.76507 0.29948 0.48104 1.00000
  F10 F 0.23493 0.79948 0.51896 1.00000
  F11 F 0.84963 0.28618 0.97225 1.00000
  F12 F 0.15037 0.78618 0.02775 1.00000
  F13 F 0.39987 0.52004 0.28546 1.00000
  F14 F 0.60013 0.02004 0.71454 1.00000
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