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CeNb(H3Os)2

Alexandria ALEX

Alex-ID: agm007708656 · Space group: Cmcm (#63)

Basic Information

Formula
CeNb(H3Os)2
Alex-ID
agm007708656
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
210.03
ų
Cell a
7.1290
Å
Cell b
7.1290
Å
Cell c
4.5464
Å
α angle
89.99
°
β angle
89.99
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNb(H3Os)2
Ce
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-121.4998
eV
Raw total energy
-121.4998
eV

Electronic Structure

Indirect band gap
0.0173
eV
Direct band gap
0.0245
eV
DOS at Fermi level
9.0856
Total magnetisation
1.9802
μB

Additional Information

Prototype ID

ABC2D6_875_spg15

Decomposition

Nb2H2Os CeH5Os Os

Computed at

2024-03-21 07:23:41

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: agm007708656).

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 agm007708656
data_agm007708656
_cell_length_a     7.12899
_cell_length_b     7.12899
_cell_length_c     4.54636
_cell_angle_alpha  89.99027
_cell_angle_beta   89.99027
_cell_angle_gamma  114.63172
_cell_volume       210.03204
_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 0.64223 0.35777 0.75000 1.00000
  Ce2 Ce 0.35777 0.64223 0.25000 1.00000
  Nb1 Nb 0.09567 0.90433 0.75000 1.00000
  Nb2 Nb 0.90433 0.09567 0.25000 1.00000
  H1 H 0.00378 0.37489 0.49087 1.00000
  H2 H 0.62511 0.99622 0.00913 1.00000
  H3 H 0.99622 0.62511 0.50913 1.00000
  H4 H 0.37489 0.00378 0.99087 1.00000
  H5 H 0.37465 0.00315 0.50842 1.00000
  H6 H 0.99685 0.62535 0.99158 1.00000
  H7 H 0.62535 0.99685 0.49158 1.00000
  H8 H 0.00315 0.37465 0.00842 1.00000
  H9 H 0.31913 0.49700 0.75004 1.00000
  H10 H 0.50300 0.68087 0.74996 1.00000
  H11 H 0.68087 0.50300 0.24996 1.00000
  H12 H 0.49700 0.31913 0.25004 1.00000
  Os1 Os 0.27437 0.11053 0.24992 1.00000
  Os2 Os 0.88947 0.72563 0.25008 1.00000
  Os3 Os 0.72563 0.88947 0.75008 1.00000
  Os4 Os 0.11053 0.27437 0.74992 1.00000
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