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SrTcH6

Alexandria ALEX

Alex-ID: agm079208784 · Space group: P1 (#1)

Basic Information

Formula
SrTcH6
Alex-ID
agm079208784
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.24
ų
Cell a
4.0686
Å
Cell b
5.8660
Å
Cell c
5.6160
Å
α angle
46.82
°
β angle
67.74
°
γ angle
95.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTcH6
Sr
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.2021
eV/atom
Corrected total energy
-33.1111
eV
Raw total energy
-33.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
1.6486
Total magnetisation
0.1856
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

Sr2TcH6 Tc4H3 H2

Computed at

2025-06-26 18:46:37

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: agm079208784).

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 agm079208784
data_agm079208784
_cell_length_a     4.06862
_cell_length_b     5.86603
_cell_length_c     5.61595
_cell_angle_alpha  46.81957
_cell_angle_beta   67.73948
_cell_angle_gamma  95.96442
_cell_volume       76.24197
_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 0.19574 0.27542 0.72802 1.00000
  Tc1 Tc 0.64304 0.81385 0.69710 1.00000
  H1 H 0.15521 0.24192 0.24603 1.00000
  H2 H 0.16583 0.77944 0.80347 1.00000
  H3 H 0.86325 0.67658 0.51969 1.00000
  H4 H 0.52658 0.88067 0.97492 1.00000
  H5 H 0.52241 0.87818 0.41498 1.00000
  H6 H 0.67794 0.20394 0.36579 1.00000
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