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Hf7Nb(SbH)2

Alexandria ALEX

Alex-ID: agm006533599 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf7Nb(SbH)2
Alex-ID
agm006533599
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.45
ų
Cell a
13.0802
Å
Cell b
13.0802
Å
Cell c
13.0802
Å
α angle
161.66
°
β angle
161.66
°
γ angle
26.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7Nb(SbH)2
Hf
7.00 · 58.3%
Nb
1.00 · 8.3%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.2781
eV/atom
Corrected total energy
-97.8051
eV
Raw total energy
-97.8051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

Hf2H3 Hf3Sb Nb3Sb HfNb17

Computed at

2024-02-27 01:50:25

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: agm006533599).

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 agm006533599
data_agm006533599
_cell_length_a     13.08016
_cell_length_b     13.08016
_cell_length_c     13.08016
_cell_angle_alpha  161.66193
_cell_angle_beta   161.66193
_cell_angle_gamma  26.04712
_cell_volume       221.44903
_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
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.70541 0.70541 0.00000 1.00000
  Hf3 Hf 0.29459 0.29459 0.00000 1.00000
  Hf4 Hf 0.09579 0.59579 0.50000 1.00000
  Hf5 Hf 0.59579 0.09579 0.50000 1.00000
  Hf6 Hf 0.40421 0.90421 0.50000 1.00000
  Hf7 Hf 0.90421 0.40421 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.18184 0.18184 0.00000 1.00000
  Sb2 Sb 0.81816 0.81816 0.00000 1.00000
  H1 H 0.41742 0.41742 0.00000 1.00000
  H2 H 0.58258 0.58258 0.00000 1.00000
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