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YThF7

Alexandria ALEX

Alex-ID: agm024213050 · Space group: P2_1/m (#11)

Basic Information

Formula
YThF7
Alex-ID
agm024213050
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.19
ų
Cell a
6.3301
Å
Cell b
6.1855
Å
Cell c
8.6618
Å
α angle
90.00
°
β angle
101.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThF7
Y
2.00 · 11.1%
Th
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-4.4799
eV/atom
Corrected total energy
-128.2973
eV
Raw total energy
-128.2973
eV

Electronic Structure

Indirect band gap
6.6339
eV
Direct band gap
6.6476
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0123
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ThF4 YF3

Computed at

2024-12-18 02:12:12

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: agm024213050).

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 agm024213050
data_agm024213050
_cell_length_a     6.33008
_cell_length_b     6.18547
_cell_length_c     8.66177
_cell_angle_alpha  90.00000
_cell_angle_beta   101.62654
_cell_angle_gamma  90.00000
_cell_volume       332.18850
_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
  Y1 Y 0.81314 0.75000 0.22680 1.00000
  Y2 Y 0.18686 0.25000 0.77320 1.00000
  Th1 Th 0.66071 0.75000 0.69555 1.00000
  Th2 Th 0.33929 0.25000 0.30445 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.92055 0.01402 0.75322 1.00000
  F4 F 0.07945 0.51402 0.24678 1.00000
  F5 F 0.92055 0.48598 0.75322 1.00000
  F6 F 0.07945 0.98598 0.24678 1.00000
  F7 F 0.42288 0.51453 0.78897 1.00000
  F8 F 0.57712 0.01453 0.21103 1.00000
  F9 F 0.77286 0.75000 0.96997 1.00000
  F10 F 0.22714 0.25000 0.03003 1.00000
  F11 F 0.85025 0.75000 0.48442 1.00000
  F12 F 0.14975 0.25000 0.51558 1.00000
  F13 F 0.42288 0.98547 0.78897 1.00000
  F14 F 0.57712 0.48547 0.21103 1.00000
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