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SrTc2H

Alexandria ALEX

Alex-ID: agm002838696 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrTc2H
Alex-ID
agm002838696
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
134.65
ų
Cell a
5.5603
Å
Cell b
5.5603
Å
Cell c
5.8674
Å
α angle
61.72
°
β angle
61.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc2H
Sr
2.00 · 25.0%
Tc
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6782
eV/atom
Formation energy
0.4404
eV/atom
Corrected total energy
-47.7991
eV
Raw total energy
-47.7991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.1888
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Sr Tc SrH2

Computed at

2016-12-17 11:41:58

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: agm002838696).

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 agm002838696
data_agm002838696
_cell_length_a     5.56034
_cell_length_b     5.56034
_cell_length_c     5.86738
_cell_angle_alpha  61.71647
_cell_angle_beta   61.71647
_cell_angle_gamma  90.00000
_cell_volume       134.65001
_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 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.37500 0.12500 0.25000 1.00000
  Tc2 Tc 0.37500 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.62500 0.75000 1.00000
  Tc4 Tc 0.87500 0.62500 0.75000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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