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Nb2H5C2

Alexandria ALEX

Alex-ID: agm007185264 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nb2H5C2
Alex-ID
agm007185264
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.09
ų
Cell a
3.0300
Å
Cell b
8.4888
Å
Cell c
3.0177
Å
α angle
96.22
°
β angle
90.91
°
γ angle
87.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H5C2
H
5.00 · 55.6%
Nb
2.00 · 22.2%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4875
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-54.3070
eV
Raw total energy
-54.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_972_spg2

Decomposition

Nb2HC H4C

Computed at

2024-01-03 10:44:32.026951

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: agm007185264).

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 agm007185264
data_agm007185264
_cell_length_a     3.02996
_cell_length_b     8.48885
_cell_length_c     3.01774
_cell_angle_alpha  96.21767
_cell_angle_beta   90.90504
_cell_angle_gamma  87.56094
_cell_volume       77.08731
_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 0.20903 0.63696 0.09464 1.00000
  H2 H 0.79097 0.36304 0.90536 1.00000
  H3 H 0.19002 0.35857 0.54668 1.00000
  H4 H 0.80998 0.64143 0.45332 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.49499 0.84245 0.82813 1.00000
  Nb2 Nb 0.50501 0.15755 0.17186 1.00000
  C1 C 0.99651 0.26761 0.70330 1.00000
  C2 C 0.00349 0.73239 0.29670 1.00000
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