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TaSbH

Alexandria ALEX

Alex-ID: agm005671513 · Space group: P4_2/m (#84)

Basic Information

Formula
TaSbH
Alex-ID
agm005671513
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
195.80
ų
Cell a
3.4883
Å
Cell b
7.4921
Å
Cell c
7.4921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSbH
Ta
4.00 · 33.3%
Sb
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.1497
eV/atom
Corrected total energy
-78.6554
eV
Raw total energy
-78.6554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0793
eV
DOS at Fermi level
3.3733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8986_spg84

Decomposition

TaSb2 TaH2

Computed at

2023-06-17 16:02:45.664559

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: agm005671513).

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 agm005671513
data_agm005671513
_cell_length_a     3.48830
_cell_length_b     7.49211
_cell_length_c     7.49211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.80387
_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
  Ta1 Ta 0.50000 0.63999 0.32127 1.00000
  Ta2 Ta 0.50000 0.36001 0.67873 1.00000
  Ta3 Ta 0.00000 0.32127 0.36001 1.00000
  Ta4 Ta 0.00000 0.67873 0.63999 1.00000
  Sb1 Sb 0.50000 0.30334 0.06278 1.00000
  Sb2 Sb 0.00000 0.93722 0.30334 1.00000
  Sb3 Sb 0.00000 0.06278 0.69666 1.00000
  Sb4 Sb 0.50000 0.69666 0.93722 1.00000
  H1 H 0.50000 0.75969 0.55078 1.00000
  H2 H 0.00000 0.44922 0.75969 1.00000
  H3 H 0.00000 0.55078 0.24031 1.00000
  H4 H 0.50000 0.24031 0.44922 1.00000
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