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Sr(TcGe)2

Alexandria ALEX

Alex-ID: agm002980641 · Space group: P4/mbm (#127)

Basic Information

Formula
Sr(TcGe)2
Alex-ID
agm002980641
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
178.03
ų
Cell a
7.7222
Å
Cell b
7.7222
Å
Cell c
2.9855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TcGe)2
Sr
2.00 · 20.0%
Ge
4.00 · 40.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3770
eV/atom
Formation energy
0.0480
eV/atom
Corrected total energy
-62.8327
eV
Raw total energy
-62.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Sr(Tc2Ge)2 TcGe SrGe

Computed at

2017-11-06 18:47:22

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: agm002980641).

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 agm002980641
data_agm002980641
_cell_length_a     7.72224
_cell_length_b     7.72224
_cell_length_c     2.98548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.03301
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.35796 0.85796 0.00000 1.00000
  Ge2 Ge 0.85796 0.64204 0.00000 1.00000
  Ge3 Ge 0.64204 0.14204 0.00000 1.00000
  Ge4 Ge 0.14204 0.35796 0.00000 1.00000
  Tc1 Tc 0.13936 0.63936 0.50000 1.00000
  Tc2 Tc 0.63936 0.86064 0.50000 1.00000
  Tc3 Tc 0.86064 0.36064 0.50000 1.00000
  Tc4 Tc 0.36064 0.13936 0.50000 1.00000
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