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Sr2TcF8

Alexandria ALEX

Alex-ID: agm044783409 · Space group: C2/m (#12)

Basic Information

Formula
Sr2TcF8
Alex-ID
agm044783409
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.36
ų
Cell a
6.4228
Å
Cell b
6.4228
Å
Cell c
4.7665
Å
α angle
74.59
°
β angle
105.41
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TcF8
Sr
2.00 · 18.2%
Tc
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-3.4691
eV/atom
Corrected total energy
-63.2699
eV
Raw total energy
-63.2699
eV

Electronic Structure

Indirect band gap
1.5953
eV
Direct band gap
1.5953
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C8_172_spg2

Decomposition

SrTcF6 SrF2

Computed at

2025-02-07 02:30:08

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: agm044783409).

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 agm044783409
data_agm044783409
_cell_length_a     6.42282
_cell_length_b     6.42282
_cell_length_c     4.76650
_cell_angle_alpha  74.58752
_cell_angle_beta   105.41248
_cell_angle_gamma  105.83617
_cell_volume       178.36248
_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
  Sr1 Sr 0.65973 0.34027 0.85805 1.00000
  Sr2 Sr 0.34027 0.65973 0.14195 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  F1 F 0.30174 0.05009 0.75409 1.00000
  F2 F 0.05009 0.30174 0.24591 1.00000
  F3 F 0.87977 0.12023 0.73952 1.00000
  F4 F 0.12023 0.87977 0.26048 1.00000
  F5 F 0.94991 0.69826 0.75409 1.00000
  F6 F 0.69826 0.94991 0.24591 1.00000
  F7 F 0.58977 0.41023 0.30769 1.00000
  F8 F 0.41023 0.58977 0.69231 1.00000
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