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Ce(NbH2)2

Alexandria ALEX

Alex-ID: agm006547148 · Space group: Fd-3m (#227)

Basic Information

Formula
Ce(NbH2)2
Alex-ID
agm006547148
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
162.31
ų
Cell a
6.1228
Å
Cell b
6.1228
Å
Cell c
6.1228
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(NbH2)2
Ce
2.00 · 14.3%
Nb
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-83.3063
eV
Raw total energy
-83.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5237
Total magnetisation
1.5412
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Nb2H CeH3

Computed at

2024-02-27 17:35:35.990556

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: agm006547148).

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 agm006547148
data_agm006547148
_cell_length_a     6.12284
_cell_length_b     6.12284
_cell_length_c     6.12284
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       162.30918
_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
  Ce1 Ce 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.62500 0.12500 0.62500 1.00000
  Nb2 Nb 0.62500 0.62500 0.12500 1.00000
  Nb3 Nb 0.62500 0.62500 0.62500 1.00000
  Nb4 Nb 0.12500 0.62500 0.62500 1.00000
  H1 H 0.85072 0.44783 0.85072 1.00000
  H2 H 0.39928 0.80217 0.39928 1.00000
  H3 H 0.85072 0.85072 0.44783 1.00000
  H4 H 0.85072 0.85072 0.85072 1.00000
  H5 H 0.44783 0.85072 0.85072 1.00000
  H6 H 0.39928 0.39928 0.80217 1.00000
  H7 H 0.39928 0.39928 0.39928 1.00000
  H8 H 0.80217 0.39928 0.39928 1.00000
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