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Ta3Sb2H9

Alexandria ALEX

Alex-ID: agm006197906 · Space group: P1 (#1)

Basic Information

Formula
Ta3Sb2H9
Alex-ID
agm006197906
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.03
ų
Cell a
4.1311
Å
Cell b
5.3730
Å
Cell c
7.1701
Å
α angle
80.53
°
β angle
89.93
°
γ angle
112.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Sb2H9
Sb
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.0544
eV/atom
Corrected total energy
-73.7214
eV
Raw total energy
-73.7213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1583
eV
DOS at Fermi level
3.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1420_spg1

Decomposition

TaSb2 TaH2 SbH3

Computed at

2024-02-02 09:42:05

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: agm006197906).

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 agm006197906
data_agm006197906
_cell_length_a     4.13111
_cell_length_b     5.37299
_cell_length_c     7.17014
_cell_angle_alpha  80.52870
_cell_angle_beta   89.93077
_cell_angle_gamma  112.16309
_cell_volume       145.03373
_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
  Sb1 Sb 0.35238 0.64222 0.54881 1.00000
  Sb2 Sb 0.64804 0.23423 0.44357 1.00000
  Ta1 Ta 0.28258 0.53415 0.15096 1.00000
  Ta2 Ta 0.00900 0.93856 0.99559 1.00000
  Ta3 Ta 0.72236 0.38056 0.82002 1.00000
  H1 H 0.85179 0.57191 0.14804 1.00000
  H2 H 0.67654 0.82973 0.20602 1.00000
  H3 H 0.41279 0.24162 0.05775 1.00000
  H4 H 0.32959 0.08848 0.77556 1.00000
  H5 H 0.82985 0.08875 0.77630 1.00000
  H6 H 0.24278 0.85233 0.20764 1.00000
  H7 H 0.88652 0.23627 0.05966 1.00000
  H8 H 0.15383 0.68400 0.89983 1.00000
  H9 H 0.60194 0.67718 0.91024 1.00000
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