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NbCd2H7

Alexandria ALEX

Alex-ID: agm006197293 · Space group: P1 (#1)

Basic Information

Formula
NbCd2H7
Alex-ID
agm006197293
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.81
ų
Cell a
6.3301
Å
Cell b
5.6976
Å
Cell c
4.1420
Å
α angle
106.66
°
β angle
58.39
°
γ angle
126.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCd2H7
H
7.00 · 70.0%
Nb
1.00 · 10.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-34.2004
eV
Raw total energy
-34.2004
eV

Electronic Structure

Indirect band gap
1.2242
eV
Direct band gap
1.4765
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_870_spg1

Decomposition

CdH4 NbH2 Cd

Computed at

2023-11-23 23:34:38

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: agm006197293).

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 agm006197293
data_agm006197293
_cell_length_a     6.33014
_cell_length_b     5.69756
_cell_length_c     4.14200
_cell_angle_alpha  106.65670
_cell_angle_beta   58.39161
_cell_angle_gamma  126.78672
_cell_volume       101.80979
_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 0.91027 0.49744 0.34691 1.00000
  H2 H 0.93016 0.05191 0.65995 1.00000
  H3 H 0.33560 0.28387 0.64680 1.00000
  H4 H 0.86159 0.14107 0.24919 1.00000
  H5 H 0.48780 0.69646 0.62971 1.00000
  H6 H 0.69042 0.27537 0.97168 1.00000
  H7 H 0.11963 0.76429 0.85927 1.00000
  Nb1 Nb 0.08494 0.41456 0.86685 1.00000
  Cd1 Cd 0.27992 0.13596 0.09818 1.00000
  Cd2 Cd 0.53205 0.79647 0.13962 1.00000
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