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Na2CeCuH8

Alexandria ALEX

Alex-ID: agm007429973 · Space group: P2/m (#10)

Basic Information

Formula
Na2CeCuH8
Alex-ID
agm007429973
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
115.09
ų
Cell a
4.3537
Å
Cell b
4.3266
Å
Cell c
6.3437
Å
α angle
74.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeCuH8
Na
2.00 · 16.7%
Ce
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-40.9843
eV
Raw total energy
-40.9843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.0733
Total magnetisation
-0.2129
μB

Additional Information

Prototype ID

ABC2D8_199_spg2

Decomposition

NaH7 CeH3 Na2CuH3 Cu

Computed at

2024-02-08 02:23:03

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: agm007429973).

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 agm007429973
data_agm007429973
_cell_length_a     4.35368
_cell_length_b     4.32664
_cell_length_c     6.34367
_cell_angle_alpha  74.38938
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.08660
_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
  Na1 Na 0.50000 0.11034 0.70774 1.00000
  Na2 Na 0.50000 0.88966 0.29226 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.91803 0.18173 1.00000
  H2 H 0.24444 0.62132 0.64625 1.00000
  H3 H 0.24444 0.37868 0.35375 1.00000
  H4 H 0.00000 0.08197 0.81827 1.00000
  H5 H 0.75556 0.37868 0.35375 1.00000
  H6 H 0.75556 0.62132 0.64625 1.00000
  H7 H 0.50000 0.69989 0.99558 1.00000
  H8 H 0.50000 0.30011 0.00442 1.00000
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