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Sc8NbH4

Alexandria ALEX

Alex-ID: agm097923286 · Space group: Pm (#6)

Basic Information

Formula
Sc8NbH4
Alex-ID
agm097923286
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
214.50
ų
Cell a
3.1676
Å
Cell b
8.7437
Å
Cell c
9.0337
Å
α angle
59.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8NbH4
Sc
8.00 · 61.5%
Nb
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.2516
eV/atom
Corrected total energy
-76.9515
eV
Raw total energy
-76.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

Sc Nb ScH2

Computed at

2025-06-15 23:40:52

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: agm097923286).

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 agm097923286
data_agm097923286
_cell_length_a     3.16757
_cell_length_b     8.74366
_cell_length_c     9.03366
_cell_angle_alpha  59.01596
_cell_angle_beta   89.99539
_cell_angle_gamma  89.99760
_cell_volume       214.49754
_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
  Sc1 Sc 0.96158 0.32676 0.96441 1.00000
  Sc2 Sc 0.96152 0.70056 0.28105 1.00000
  Sc3 Sc 0.46161 0.66330 0.62182 1.00000
  Sc4 Sc 0.46151 0.01211 0.63234 1.00000
  Sc5 Sc 0.96168 0.01315 0.32540 1.00000
  Sc6 Sc 0.46160 0.36695 0.27487 1.00000
  Sc7 Sc 0.96145 0.31782 0.63380 1.00000
  Sc8 Sc 0.96143 0.70474 0.94419 1.00000
  Nb1 Nb 0.46137 0.01386 0.95362 1.00000
  H1 H 0.96135 0.01748 0.08746 1.00000
  H2 H 0.96168 0.43586 0.11585 1.00000
  H3 H 0.96166 0.58461 0.54421 1.00000
  H4 H 0.96157 0.84279 0.62096 1.00000
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