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NaRe2H7

Alexandria ALEX

Alex-ID: agm006203263 · Space group: P1 (#1)

Basic Information

Formula
NaRe2H7
Alex-ID
agm006203263
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.81
ų
Cell a
6.9737
Å
Cell b
4.3807
Å
Cell c
4.4634
Å
α angle
117.56
°
β angle
48.78
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRe2H7
Re
2.00 · 20.0%
H
7.00 · 70.0%
Na
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.0058
eV/atom
Corrected total energy
-48.9518
eV
Raw total energy
-48.9518
eV

Electronic Structure

Indirect band gap
0.4800
eV
Direct band gap
0.7048
eV
DOS at Fermi level
0.1012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_414_spg2

Decomposition

Re8H Na3ReH8 H2

Computed at

2023-12-30 12:06:47

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: agm006203263).

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 agm006203263
data_agm006203263
_cell_length_a     6.97372
_cell_length_b     4.38074
_cell_length_c     4.46344
_cell_angle_alpha  117.55977
_cell_angle_beta   48.78498
_cell_angle_gamma  105.63974
_cell_volume       90.80800
_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
  Re1 Re 0.52769 0.02972 0.80163 1.00000
  Re2 Re 0.42333 0.66107 0.19556 1.00000
  H1 H 0.22721 0.96878 0.33444 1.00000
  H2 H 0.74349 0.88843 0.78180 1.00000
  H3 H 0.47110 0.35780 0.70091 1.00000
  H4 H 0.12199 0.55099 0.48833 1.00000
  H5 H 0.27102 0.84489 0.75258 1.00000
  H6 H 0.64373 0.38932 0.06469 1.00000
  H7 H 0.80471 0.96754 0.30102 1.00000
  Na1 Na 0.99812 0.39885 0.04721 1.00000
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