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Na2ErGaH8

Alexandria ALEX

Alex-ID: agm007260044 · Space group: P1 (#1)

Basic Information

Formula
Na2ErGaH8
Alex-ID
agm007260044
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.15
ų
Cell a
3.6508
Å
Cell b
5.9703
Å
Cell c
6.4869
Å
α angle
81.50
°
β angle
73.87
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ErGaH8
Na
2.00 · 16.7%
Er
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-39.4234
eV
Raw total energy
-39.4234
eV

Electronic Structure

Indirect band gap
2.8431
eV
Direct band gap
3.4017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1280_spg2

Decomposition

NaH ErH3 NaGaH4

Computed at

2024-02-08 03:51:21

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: agm007260044).

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 agm007260044
data_agm007260044
_cell_length_a     3.65084
_cell_length_b     5.97030
_cell_length_c     6.48689
_cell_angle_alpha  81.49663
_cell_angle_beta   73.87359
_cell_angle_gamma  90.52340
_cell_volume       134.14753
_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 0.40815 0.40962 0.77190 1.00000
  Na2 Na 0.53034 0.55791 0.25230 1.00000
  Er1 Er 0.95109 0.93166 0.63928 1.00000
  Ga1 Ga 0.90331 0.08430 0.17968 1.00000
  H1 H 0.71067 0.04014 0.00072 1.00000
  H2 H 0.99099 0.28992 0.60421 1.00000
  H3 H 0.14813 0.31970 0.12906 1.00000
  H4 H 0.37733 0.00223 0.79176 1.00000
  H5 H 0.11528 0.87555 0.27915 1.00000
  H6 H 0.80223 0.64699 0.89414 1.00000
  H7 H 0.58189 0.11280 0.41198 1.00000
  H8 H 0.48059 0.72913 0.54584 1.00000
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