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NaAc(AlH3)2

Alexandria ALEX

Alex-ID: agm007706654 · Space group: C2/c (#15)

Basic Information

Formula
NaAc(AlH3)2
Alex-ID
agm007706654
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
241.23
ų
Cell a
6.4447
Å
Cell b
6.4447
Å
Cell c
6.3426
Å
α angle
78.37
°
β angle
78.37
°
γ angle
104.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc(AlH3)2
Na
2.00 · 10.0%
Ac
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.2777
eV/atom
Corrected total energy
-70.2684
eV
Raw total energy
-70.2684
eV

Electronic Structure

Indirect band gap
0.2379
eV
Direct band gap
0.3431
eV
DOS at Fermi level
0.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Na3AlH6 AcAlH6 AcH3 Al

Computed at

2024-02-07 23:29:34

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: agm007706654).

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 agm007706654
data_agm007706654
_cell_length_a     6.44474
_cell_length_b     6.44474
_cell_length_c     6.34259
_cell_angle_alpha  78.37353
_cell_angle_beta   78.37353
_cell_angle_gamma  104.21380
_cell_volume       241.23371
_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 0.56517 0.43483 0.75000 1.00000
  Na2 Na 0.43483 0.56517 0.25000 1.00000
  Ac1 Ac 0.16233 0.83767 0.75000 1.00000
  Ac2 Ac 0.83767 0.16233 0.25000 1.00000
  Al1 Al 0.97807 0.66225 0.34107 1.00000
  Al2 Al 0.33775 0.02193 0.15893 1.00000
  Al3 Al 0.02193 0.33775 0.65893 1.00000
  Al4 Al 0.66225 0.97807 0.84107 1.00000
  H1 H 0.54657 0.09984 0.62402 1.00000
  H2 H 0.90016 0.45343 0.87598 1.00000
  H3 H 0.45343 0.90016 0.37598 1.00000
  H4 H 0.09984 0.54657 0.12402 1.00000
  H5 H 0.84341 0.80407 0.53657 1.00000
  H6 H 0.19593 0.15659 0.96343 1.00000
  H7 H 0.15659 0.19593 0.46343 1.00000
  H8 H 0.80407 0.84341 0.03657 1.00000
  H9 H 0.49606 0.72785 0.84344 1.00000
  H10 H 0.27215 0.50394 0.65656 1.00000
  H11 H 0.50394 0.27215 0.15656 1.00000
  H12 H 0.72785 0.49606 0.34344 1.00000
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