NaLaZn2(GaH3)6

Alexandria ALEX

Alex-ID: agm096818643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaLaZn2(GaH3)6

Alex-ID

agm096818643

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

366.24

Å³

Cell a

7.5703

Cell b

7.4148

Cell c

8.6143

α angle

67.19

β angle

59.17

γ angle

64.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaLaZn2(GaH3)6

1.00 · 3.6%

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1146

eV/atom

Formation energy

-0.0445

eV/atom

Corrected total energy

-86.5406

Raw total energy

-86.5406

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0383

DOS at Fermi level

3.4043

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6E18_3_spg2

Decomposition

La(GaH)2 La(GaH4)3 NaGaH6 ZnH2 Ga

Computed at

2025-05-26 19:31:45

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: agm096818643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm096818643
data_agm096818643
_cell_length_a     7.57035
_cell_length_b     7.41476
_cell_length_c     8.61426
_cell_angle_alpha  67.18982
_cell_angle_beta   59.17274
_cell_angle_gamma  64.61717
_cell_volume       366.23628
_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 0.49895 0.50009 0.50039 1.00000
  La1 La 0.00043 0.00000 0.99971 1.00000
  Zn1 Zn 0.48830 0.23783 0.24047 1.00000
  Zn2 Zn 0.51299 0.76195 0.75868 1.00000
  Ga1 Ga 0.29549 0.02935 0.56725 1.00000
  Ga2 Ga 0.70482 0.97256 0.43215 1.00000
  Ga3 Ga 0.64653 0.37741 0.88447 1.00000
  Ga4 Ga 0.35258 0.62191 0.11570 1.00000
  Ga5 Ga 0.96144 0.61884 0.36578 1.00000
  Ga6 Ga 0.03701 0.38216 0.63509 1.00000
  H1 H 0.09074 0.05911 0.23244 1.00000
  H2 H 0.91069 0.94075 0.76662 1.00000
  H3 H 0.34856 0.07422 0.89034 1.00000
  H4 H 0.65262 0.92499 0.10775 1.00000
  H5 H 0.89644 0.32095 0.12097 1.00000
  H6 H 0.10100 0.67802 0.87961 1.00000
  H7 H 0.48191 0.62836 0.21585 1.00000
  H8 H 0.51722 0.37054 0.78466 1.00000
  H9 H 0.15415 0.47226 0.69039 1.00000
  H10 H 0.84329 0.52962 0.31084 1.00000
  H11 H 0.73692 0.12050 0.50594 1.00000
  H12 H 0.26292 0.88125 0.49393 1.00000
  H13 H 0.28672 0.18938 0.87687 1.00000
  H14 H 0.71400 0.80998 0.12459 1.00000
  H15 H 0.93050 0.36512 0.01584 1.00000
  H16 H 0.07287 0.63368 0.98399 1.00000
  H17 H 0.19173 0.97242 0.19183 1.00000
  H18 H 0.80917 0.02675 0.80784 1.00000

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