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CeNb(AlH4)2

Alexandria ALEX

Alex-ID: agm007491310 · Space group: P-1 (#2)

Basic Information

Formula
CeNb(AlH4)2
Alex-ID
agm007491310
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.25
ų
Cell a
4.1720
Å
Cell b
4.5682
Å
Cell c
7.0295
Å
α angle
71.14
°
β angle
107.63
°
γ angle
116.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNb(AlH4)2
Ce
1.00 · 8.3%
Nb
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-0.2179
eV/atom
Corrected total energy
-52.0273
eV
Raw total energy
-52.0273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.1065
Total magnetisation
0.9695
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

CeAlH6 NbH2 NbAl3 AlH3

Computed at

2024-02-09 03:36:37

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: agm007491310).

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 agm007491310
data_agm007491310
_cell_length_a     4.17196
_cell_length_b     4.56825
_cell_length_c     7.02955
_cell_angle_alpha  71.13927
_cell_angle_beta   107.63151
_cell_angle_gamma  116.73088
_cell_volume       111.24718
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.23388 0.82405 0.65303 1.00000
  Al2 Al 0.76612 0.17595 0.34697 1.00000
  H1 H 0.33113 0.71863 0.92679 1.00000
  H2 H 0.75268 0.69920 0.73200 1.00000
  H3 H 0.66887 0.28137 0.07321 1.00000
  H4 H 0.31037 0.81769 0.30683 1.00000
  H5 H 0.68963 0.18231 0.69317 1.00000
  H6 H 0.78341 0.79973 0.29280 1.00000
  H7 H 0.21659 0.20027 0.70720 1.00000
  H8 H 0.24732 0.30080 0.26800 1.00000
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