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Tb2ScF9

Alexandria ALEX

Alex-ID: agm102020673 · Space group: P1 (#1)

Basic Information

Formula
Tb2ScF9
Alex-ID
agm102020673
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.04
ų
Cell a
4.1522
Å
Cell b
7.0008
Å
Cell c
6.8068
Å
α angle
58.27
°
β angle
90.94
°
γ angle
93.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ScF9
Tb
2.00 · 16.7%
Sc
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-4.3771
eV/atom
Corrected total energy
-80.9068
eV
Raw total energy
-80.9068
eV

Electronic Structure

Indirect band gap
5.6449
eV
Direct band gap
5.8349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0826
μB

Additional Information

Prototype ID

AB2C9_487_spg147

Decomposition

ScF3 TbF3

Computed at

2025-05-19 15:32:03

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: agm102020673).

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 agm102020673
data_agm102020673
_cell_length_a     4.15216
_cell_length_b     7.00077
_cell_length_c     6.80681
_cell_angle_alpha  58.27168
_cell_angle_beta   90.93628
_cell_angle_gamma  93.05122
_cell_volume       168.03780
_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
  Tb1 Tb 0.02243 0.65485 0.75332 1.00000
  Tb2 Tb 0.01199 0.32423 0.40176 1.00000
  Sc1 Sc 0.10958 0.95771 0.08399 1.00000
  F1 F 0.53122 0.74581 0.64516 1.00000
  F2 F 0.00784 0.64709 0.41735 1.00000
  F3 F 0.74563 0.41544 0.07962 1.00000
  F4 F 0.12460 0.29776 0.85096 1.00000
  F5 F 0.51845 0.30539 0.51217 1.00000
  F6 F 0.60388 0.96457 0.08856 1.00000
  F7 F 0.21971 0.65338 0.07902 1.00000
  F8 F 0.10345 0.04477 0.33476 1.00000
  F9 F 0.00123 0.98900 0.75333 1.00000
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