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NaCdGaH4

Alexandria ALEX

Alex-ID: agm007655038 · Space group: C2/c (#15)

Basic Information

Formula
NaCdGaH4
Alex-ID
agm007655038
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
178.28
ų
Cell a
6.0631
Å
Cell b
6.0631
Å
Cell c
5.5997
Å
α angle
81.42
°
β angle
81.42
°
γ angle
115.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdGaH4
Na
2.00 · 14.3%
Cd
2.00 · 14.3%
Ga
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
0.0752
eV/atom
Corrected total energy
-35.4086
eV
Raw total energy
-35.4086
eV

Electronic Structure

Indirect band gap
0.3088
eV
Direct band gap
1.2583
eV
DOS at Fermi level
0.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_595_spg63

Decomposition

NaGaH4 Cd

Computed at

2024-02-08 05:26:41

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: agm007655038).

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 agm007655038
data_agm007655038
_cell_length_a     6.06306
_cell_length_b     6.06306
_cell_length_c     5.59972
_cell_angle_alpha  81.41529
_cell_angle_beta   81.41529
_cell_angle_gamma  115.55937
_cell_volume       178.27859
_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 0.12003 0.87997 0.25000 1.00000
  Na2 Na 0.87997 0.12003 0.75000 1.00000
  Cd1 Cd 0.80181 0.19819 0.25000 1.00000
  Cd2 Cd 0.19819 0.80181 0.75000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  H1 H 0.27098 0.12537 0.56489 1.00000
  H2 H 0.87463 0.72902 0.93511 1.00000
  H3 H 0.39991 0.77441 0.95967 1.00000
  H4 H 0.22559 0.60009 0.54033 1.00000
  H5 H 0.60009 0.22559 0.04033 1.00000
  H6 H 0.77441 0.39991 0.45967 1.00000
  H7 H 0.72902 0.87463 0.43511 1.00000
  H8 H 0.12537 0.27098 0.06489 1.00000
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