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NaAl2ReH8

Alexandria ALEX

Alex-ID: agm089227797 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
NaAl2ReH8
Alex-ID
agm089227797
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
107.95
ų
Cell a
4.4074
Å
Cell b
4.4071
Å
Cell c
6.4167
Å
α angle
90.09
°
β angle
89.97
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl2ReH8
Na
1.00 · 8.3%
Al
2.00 · 16.7%
Re
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-49.8698
eV
Raw total energy
-49.8698
eV

Electronic Structure

Indirect band gap
2.5481
eV
Direct band gap
2.5481
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

NaAl2ReH8

Computed at

2025-03-15 07:33:59

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: agm089227797).

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 agm089227797
data_agm089227797
_cell_length_a     4.40743
_cell_length_b     4.40706
_cell_length_c     6.41669
_cell_angle_alpha  90.09364
_cell_angle_beta   89.96653
_cell_angle_gamma  119.99361
_cell_volume       107.94534
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66666 0.33371 0.14416 1.00000
  Al2 Al 0.33334 0.66629 0.85584 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78015 0.11610 0.82156 1.00000
  H2 H 0.21985 0.88390 0.17844 1.00000
  H3 H 0.33566 0.21919 0.82120 1.00000
  H4 H 0.66434 0.78081 0.17880 1.00000
  H5 H 0.66672 0.33431 0.40216 1.00000
  H6 H 0.33328 0.66569 0.59784 1.00000
  H7 H 0.11622 0.33583 0.17914 1.00000
  H8 H 0.88378 0.66417 0.82086 1.00000
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