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Sr2Tc2Br

Alexandria ALEX

Alex-ID: agm002913112 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Tc2Br
Alex-ID
agm002913112
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.29
ų
Cell a
3.6680
Å
Cell b
3.6680
Å
Cell c
9.9536
Å
α angle
79.38
°
β angle
79.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tc2Br
Sr
2.00 · 40.0%
Tc
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4317
eV/atom
Formation energy
-0.2058
eV/atom
Corrected total energy
-26.8127
eV
Raw total energy
-26.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Sr Tc SrBr2

Computed at

2016-12-02 12:46:56

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: agm002913112).

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 agm002913112
data_agm002913112
_cell_length_a     3.66804
_cell_length_b     3.66804
_cell_length_c     9.95355
_cell_angle_alpha  79.38213
_cell_angle_beta   79.38213
_cell_angle_gamma  90.00000
_cell_volume       129.29360
_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 0.38300 0.38300 0.23399 1.00000
  Sr2 Sr 0.61700 0.61700 0.76601 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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