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Sc5(NbH)2

Alexandria ALEX

Alex-ID: agm007208342 · Space group: C2/m (#12)

Basic Information

Formula
Sc5(NbH)2
Alex-ID
agm007208342
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.34
ų
Cell a
7.4729
Å
Cell b
7.4729
Å
Cell c
7.7713
Å
α angle
65.36
°
β angle
114.64
°
γ angle
156.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(NbH)2
Sc
5.00 · 55.6%
Nb
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.1222
eV/atom
Corrected total energy
-59.3767
eV
Raw total energy
-59.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Sc Nb ScH2

Computed at

2025-05-27 15:35:05

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: agm007208342).

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 agm007208342
data_agm007208342
_cell_length_a     7.47289
_cell_length_b     7.47289
_cell_length_c     7.77130
_cell_angle_alpha  65.35939
_cell_angle_beta   114.64061
_cell_angle_gamma  156.05482
_cell_volume       159.33849
_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 0.28154 0.71846 0.85217 1.00000
  Sc2 Sc 0.71846 0.28154 0.14783 1.00000
  Sc3 Sc 0.12589 0.87411 0.43380 1.00000
  Sc4 Sc 0.87411 0.12589 0.56620 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.42986 0.57014 0.28940 1.00000
  Nb2 Nb 0.57014 0.42986 0.71060 1.00000
  H1 H 0.14547 0.85453 0.19409 1.00000
  H2 H 0.85453 0.14547 0.80591 1.00000
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