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NaMg2BiH8

Alexandria ALEX

Alex-ID: agm007443437 · Space group: P-1 (#2)

Basic Information

Formula
NaMg2BiH8
Alex-ID
agm007443437
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.89
ų
Cell a
5.4044
Å
Cell b
5.1093
Å
Cell c
6.0299
Å
α angle
110.53
°
β angle
112.06
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2BiH8
Na
1.00 · 8.3%
Mg
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-34.1050
eV
Raw total energy
-34.1049
eV

Electronic Structure

Indirect band gap
0.9893
eV
Direct band gap
1.6716
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1160_spg12

Decomposition

MgH6 NaBi MgH2

Computed at

2024-02-08 06:40:25

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: agm007443437).

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 agm007443437
data_agm007443437
_cell_length_a     5.40442
_cell_length_b     5.10932
_cell_length_c     6.02988
_cell_angle_alpha  110.53273
_cell_angle_beta   112.06010
_cell_angle_gamma  89.88483
_cell_volume       142.88679
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32270 0.76971 0.50581 1.00000
  Mg2 Mg 0.67730 0.23029 0.49419 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48681 0.85582 0.29439 1.00000
  H2 H 0.20467 0.74482 0.76529 1.00000
  H3 H 0.98576 0.77381 0.24103 1.00000
  H4 H 0.51319 0.14418 0.70561 1.00000
  H5 H 0.01424 0.22619 0.75897 1.00000
  H6 H 0.79533 0.25518 0.23471 1.00000
  H7 H 0.32271 0.34993 0.29062 1.00000
  H8 H 0.67729 0.65007 0.70938 1.00000
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