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Tc2Sb2H5

Alexandria ALEX

Alex-ID: agm007133540 · Space group: Imma (#74)

Basic Information

Formula
Tc2Sb2H5
Alex-ID
agm007133540
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
185.50
ų
Cell a
7.5316
Å
Cell b
7.5316
Å
Cell c
7.5316
Å
α angle
142.79
°
β angle
133.48
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Sb2H5
Tc
4.00 · 22.2%
Sb
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3551
eV/atom
Formation energy
0.2587
eV/atom
Corrected total energy
-85.6935
eV
Raw total energy
-85.6935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

TcSbH2 Tc4H3 SbH3

Computed at

2024-01-27 22:00:44.233437

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: agm007133540).

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 agm007133540
data_agm007133540
_cell_length_a     7.53157
_cell_length_b     7.53157
_cell_length_c     7.53157
_cell_angle_alpha  142.78931
_cell_angle_beta   133.47826
_cell_angle_gamma  61.02052
_cell_volume       185.50437
_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
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.75596 0.25000 0.50596 1.00000
  Tc4 Tc 0.24404 0.75000 0.49404 1.00000
  Sb1 Sb 0.54825 0.63071 0.91753 1.00000
  Sb2 Sb 0.45175 0.36929 0.08247 1.00000
  Sb3 Sb 0.21318 0.13071 0.08247 1.00000
  Sb4 Sb 0.78682 0.86929 0.91753 1.00000
  H1 H 0.23418 0.73418 0.00000 1.00000
  H2 H 0.76582 0.76582 0.50000 1.00000
  H3 H 0.23418 0.23418 0.50000 1.00000
  H4 H 0.76582 0.26582 0.00000 1.00000
  H5 H 0.76523 0.12723 0.63801 1.00000
  H6 H 0.23477 0.87277 0.36199 1.00000
  H7 H 0.98922 0.62723 0.36199 1.00000
  H8 H 0.01078 0.37277 0.63801 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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