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Nb4H2C

Alexandria ALEX

Alex-ID: agm006049136 · Space group: Cc (#9)

Basic Information

Formula
Nb4H2C
Alex-ID
agm006049136
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
168.84
ų
Cell a
5.9288
Å
Cell b
5.9288
Å
Cell c
6.0915
Å
α angle
102.66
°
β angle
102.66
°
γ angle
119.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4H2C
Nb
8.00 · 57.1%
H
4.00 · 28.6%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-116.0575
eV
Raw total energy
-116.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
6.1477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_528_spg9

Decomposition

Nb3H2 Nb2HC Nb2C

Computed at

2023-07-10 06:27:26.745637

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: agm006049136).

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 agm006049136
data_agm006049136
_cell_length_a     5.92881
_cell_length_b     5.92881
_cell_length_c     6.09147
_cell_angle_alpha  102.66100
_cell_angle_beta   102.66101
_cell_angle_gamma  119.03018
_cell_volume       168.84337
_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
  Nb1 Nb 0.79365 0.27775 0.84057 1.00000
  Nb2 Nb 0.27775 0.79365 0.34057 1.00000
  Nb3 Nb 0.27397 0.78027 0.84142 1.00000
  Nb4 Nb 0.78027 0.27397 0.34142 1.00000
  Nb5 Nb 0.23022 0.21091 0.66677 1.00000
  Nb6 Nb 0.73113 0.70927 0.14151 1.00000
  Nb7 Nb 0.70927 0.73113 0.64151 1.00000
  Nb8 Nb 0.21091 0.23022 0.16677 1.00000
  H1 H 0.51569 0.21482 0.51502 1.00000
  H2 H 0.78018 0.99325 0.99053 1.00000
  H3 H 0.99325 0.78018 0.49053 1.00000
  H4 H 0.21482 0.51569 0.01502 1.00000
  C1 C 0.24688 0.50327 0.50566 1.00000
  C2 C 0.50327 0.24688 0.00566 1.00000
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