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Sr4TcCl

Alexandria ALEX

Alex-ID: agm005478716 · Space group: F-43m (#216)

Basic Information

Formula
Sr4TcCl
Alex-ID
agm005478716
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
270.26
ų
Cell a
7.2571
Å
Cell b
7.2571
Å
Cell c
7.2571
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TcCl
Sr
4.00 · 66.7%
Tc
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
1.4344
eV/atom
Formation energy
0.7140
eV/atom
Corrected total energy
-14.0941
eV
Raw total energy
-14.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5008
Total magnetisation
2.3860
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sr Tc SrCl2

Computed at

2023-03-20 14:05:31.792496

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: agm005478716).

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 agm005478716
data_agm005478716
_cell_length_a     7.25715
_cell_length_b     7.25715
_cell_length_c     7.25715
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       270.26068
_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 0.87087 0.37638 0.37638 1.00000
  Sr2 Sr 0.37638 0.37638 0.87087 1.00000
  Sr3 Sr 0.37638 0.87087 0.37638 1.00000
  Sr4 Sr 0.37638 0.37638 0.37638 1.00000
  Tc1 Tc 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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