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Na2CeGaH8

Alexandria ALEX

Alex-ID: agm007259922 · Space group: P1 (#1)

Basic Information

Formula
Na2CeGaH8
Alex-ID
agm007259922
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.39
ų
Cell a
3.9088
Å
Cell b
5.7848
Å
Cell c
6.3622
Å
α angle
99.07
°
β angle
107.59
°
γ angle
88.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeGaH8
Na
2.00 · 16.7%
Ce
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-40.4360
eV
Raw total energy
-40.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
6.8918
Total magnetisation
-1.0018
μB

Additional Information

Prototype ID

ABC2D8_1054_spg2

Decomposition

CeH3 NaGaH4 NaH

Computed at

2024-02-09 10:42:32

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: agm007259922).

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 agm007259922
data_agm007259922
_cell_length_a     3.90876
_cell_length_b     5.78476
_cell_length_c     6.36221
_cell_angle_alpha  99.06617
_cell_angle_beta   107.58702
_cell_angle_gamma  88.45753
_cell_volume       135.38746
_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 0.61427 0.53404 0.81565 1.00000
  Na2 Na 0.41107 0.50325 0.30207 1.00000
  Ce1 Ce 0.05206 0.03398 0.60168 1.00000
  Ga1 Ga 0.96277 0.98123 0.07237 1.00000
  H1 H 0.92810 0.20060 0.25286 1.00000
  H2 H 0.18124 0.32583 0.91603 1.00000
  H3 H 0.28214 0.90769 0.96967 1.00000
  H4 H 0.04622 0.63617 0.58362 1.00000
  H5 H 0.85613 0.75576 0.16882 1.00000
  H6 H 0.66354 0.99411 0.82454 1.00000
  H7 H 0.52882 0.24460 0.55432 1.00000
  H8 H 0.47360 0.88276 0.43836 1.00000
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