Na2Ga3H8

Alexandria ALEX

Alex-ID: agm090217708 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2Ga3H8

Alex-ID

agm090217708

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

371.83

Å³

Cell a

6.6462

Cell b

6.4012

Cell c

8.8047

α angle

95.05

β angle

85.81

γ angle

88.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Ga3H8

4.00 · 15.4%

6.00 · 23.1%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0893

eV/atom

Formation energy

-0.0906

eV/atom

Corrected total energy

-77.6446

Raw total energy

-77.6446

Electronic Structure

Indirect band gap

2.3413

Direct band gap

2.3864

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_1340_spg1

Decomposition

NaGaH4 Ga

Computed at

2025-05-28 04:37:05

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: agm090217708).

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 agm090217708
data_agm090217708
_cell_length_a     6.64621
_cell_length_b     6.40119
_cell_length_c     8.80474
_cell_angle_alpha  95.05239
_cell_angle_beta   85.81380
_cell_angle_gamma  88.06120
_cell_volume       371.82903
_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 0.05555 0.04727 0.65597 1.00000
  Na2 Na 0.99676 0.26669 0.27318 1.00000
  Na3 Na 0.39731 0.86261 0.26866 1.00000
  Na4 Na 0.38505 0.59682 0.87445 1.00000
  Ga1 Ga 0.71864 0.09733 0.97423 1.00000
  Ga2 Ga 0.30475 0.15263 0.94690 1.00000
  Ga3 Ga 0.34736 0.43437 0.49207 1.00000
  Ga4 Ga 0.79731 0.56012 0.56564 1.00000
  Ga5 Ga 0.85289 0.80974 0.37272 1.00000
  Ga6 Ga 0.83914 0.67463 0.10339 1.00000
  H1 H 0.51616 0.95667 0.96662 1.00000
  H2 H 0.22369 0.06606 0.11693 1.00000
  H3 H 0.72285 0.23364 0.13175 1.00000
  H4 H 0.23397 0.93423 0.84376 1.00000
  H5 H 0.28780 0.51638 0.33396 1.00000
  H6 H 0.71196 0.59995 0.73925 1.00000
  H7 H 0.26099 0.58845 0.63366 1.00000
  H8 H 0.92929 0.34047 0.54374 1.00000
  H9 H 0.87405 0.88414 0.99116 1.00000
  H10 H 0.80459 0.17944 0.82154 1.00000
  H11 H 0.30664 0.19211 0.49662 1.00000
  H12 H 0.59662 0.43470 0.47827 1.00000
  H13 H 0.60870 0.62332 0.06840 1.00000
  H14 H 0.99998 0.51489 0.00736 1.00000
  H15 H 0.67199 0.98956 0.40277 1.00000
  H16 H 0.05597 0.94380 0.39702 1.00000

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