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V2SbH7

Alexandria ALEX

Alex-ID: agm006205196 · Space group: R-3m (#166)

Basic Information

Formula
V2SbH7
Alex-ID
agm006205196
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.60
ų
Cell a
3.4129
Å
Cell b
3.4131
Å
Cell c
7.7408
Å
α angle
102.81
°
β angle
77.19
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2SbH7
H
7.00 · 70.0%
V
2.00 · 20.0%
Sb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4370
eV/atom
Formation energy
0.2224
eV/atom
Corrected total energy
-42.8140
eV
Raw total energy
-42.8140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1238
eV
DOS at Fermi level
2.7437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

SbH3 VH2

Computed at

2024-02-06 12:12:54

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: agm006205196).

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 agm006205196
data_agm006205196
_cell_length_a     3.41293
_cell_length_b     3.41309
_cell_length_c     7.74082
_cell_angle_alpha  102.80851
_cell_angle_beta   77.18992
_cell_angle_gamma  119.84727
_cell_volume       75.59911
_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
  H1 H 0.02299 0.80145 0.34442 1.00000
  H2 H 0.92349 0.91001 0.64920 1.00000
  H3 H 0.41903 0.40553 0.64921 1.00000
  H4 H 0.02274 0.30623 0.34395 1.00000
  H5 H 0.47319 0.85579 0.49684 1.00000
  H6 H 0.52746 0.30594 0.34441 1.00000
  H7 H 0.92376 0.40522 0.64967 1.00000
  V1 V 0.39567 0.93327 0.72774 1.00000
  V2 V 0.55082 0.77821 0.26591 1.00000
  Sb1 Sb 0.97324 0.35573 0.99683 1.00000
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