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NaMg2SbH6

Alexandria ALEX

Alex-ID: agm095899201 · Space group: P1 (#1)

Basic Information

Formula
NaMg2SbH6
Alex-ID
agm095899201
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.96
ų
Cell a
5.5646
Å
Cell b
6.0619
Å
Cell c
7.1586
Å
α angle
123.28
°
β angle
124.61
°
γ angle
78.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2SbH6
Na
1.00 · 10.0%
Mg
2.00 · 20.0%
Sb
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-29.0083
eV
Raw total energy
-29.0083
eV

Electronic Structure

Indirect band gap
2.1011
eV
Direct band gap
2.6767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_238_spg12

Decomposition

MgH6 NaMgSb

Computed at

2025-05-27 19:36:51

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: agm095899201).

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 agm095899201
data_agm095899201
_cell_length_a     5.56457
_cell_length_b     6.06187
_cell_length_c     7.15862
_cell_angle_alpha  123.27523
_cell_angle_beta   124.60713
_cell_angle_gamma  78.47073
_cell_volume       163.95640
_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 0.53722 0.42895 0.03330 1.00000
  Mg1 Mg 0.23622 0.70702 0.69744 1.00000
  Mg2 Mg 0.77813 0.71650 0.75605 1.00000
  Sb1 Sb 0.20413 0.22481 0.21764 1.00000
  H1 H 0.46458 0.94843 0.73847 1.00000
  H2 H 0.10967 0.53126 0.79178 1.00000
  H3 H 0.57252 0.21796 0.31977 1.00000
  H4 H 0.82079 0.72735 0.50642 1.00000
  H5 H 0.13731 0.36615 0.03961 1.00000
  H6 H 0.63944 0.63157 0.89952 1.00000
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