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Sc2TcH8

Alexandria ALEX

Alex-ID: agm003529656 · Space group: Immm (#71)

Basic Information

Formula
Sc2TcH8
Alex-ID
agm003529656
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
80.74
ų
Cell a
3.1839
Å
Cell b
4.0879
Å
Cell c
6.7168
Å
α angle
107.55
°
β angle
103.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TcH8
Sc
2.00 · 18.2%
Tc
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-53.7875
eV
Raw total energy
-53.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Sc2TcH6 H2

Computed at

2022-03-15 08:43:01.741382

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: agm003529656).

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 agm003529656
data_agm003529656
_cell_length_a     3.18388
_cell_length_b     4.08788
_cell_length_c     6.71681
_cell_angle_alpha  107.54529
_cell_angle_beta   103.71002
_cell_angle_gamma  90.00000
_cell_volume       80.73839
_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
  Sc1 Sc 0.85155 0.35270 0.70310 1.00000
  Sc2 Sc 0.14845 0.64730 0.29690 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  H1 H 0.38170 0.65250 0.76339 1.00000
  H2 H 0.61845 0.88777 0.23691 1.00000
  H3 H 0.75898 0.75762 0.51795 1.00000
  H4 H 0.99999 0.24088 0.99997 1.00000
  H5 H 0.24102 0.24238 0.48205 1.00000
  H6 H 0.38155 0.11223 0.76309 1.00000
  H7 H 0.61830 0.34750 0.23661 1.00000
  H8 H 0.00002 0.75912 0.00003 1.00000
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