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NaMgZnH4

Alexandria ALEX

Alex-ID: agm091308564 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaMgZnH4
Alex-ID
agm091308564
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
352.24
ų
Cell a
4.9396
Å
Cell b
5.5012
Å
Cell c
13.1307
Å
α angle
99.02
°
β angle
89.35
°
γ angle
91.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgZnH4
Na
4.00 · 14.3%
Mg
4.00 · 14.3%
Zn
4.00 · 14.3%
H
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-72.8200
eV
Raw total energy
-72.8200
eV

Electronic Structure

Indirect band gap
1.9072
eV
Direct band gap
2.0211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1847_spg1

Decomposition

Na2ZnH4 MgH2 Zn

Computed at

2025-05-26 23:41:31

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: agm091308564).

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 agm091308564
data_agm091308564
_cell_length_a     4.93961
_cell_length_b     5.50124
_cell_length_c     13.13072
_cell_angle_alpha  99.02374
_cell_angle_beta   89.35060
_cell_angle_gamma  91.68510
_cell_volume       352.23743
_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 0.73466 0.48994 0.43275 1.00000
  Na2 Na 0.23570 0.29124 0.62846 1.00000
  Na3 Na 0.81813 0.34855 0.86520 1.00000
  Na4 Na 0.20763 0.92377 0.08515 1.00000
  Mg1 Mg 0.73253 0.99432 0.26058 1.00000
  Mg2 Mg 0.28368 0.83257 0.81554 1.00000
  Mg3 Mg 0.78418 0.81766 0.70176 1.00000
  Mg4 Mg 0.25224 0.45304 0.24518 1.00000
  Zn1 Zn 0.29171 0.86069 0.40761 1.00000
  Zn2 Zn 0.71059 0.00953 0.49945 1.00000
  Zn3 Zn 0.30047 0.40548 0.00567 1.00000
  Zn4 Zn 0.69334 0.58413 0.10807 1.00000
  H1 H 0.04389 0.16630 0.21640 1.00000
  H2 H 0.97281 0.61629 0.77573 1.00000
  H3 H 0.60724 0.01542 0.81165 1.00000
  H4 H 0.55228 0.28971 0.29383 1.00000
  H5 H 0.09032 0.04827 0.73919 1.00000
  H6 H 0.86510 0.63296 0.22359 1.00000
  H7 H 0.36479 0.81182 0.27198 1.00000
  H8 H 0.44992 0.63662 0.69235 1.00000
  H9 H 0.19806 0.12020 0.94659 1.00000
  H10 H 0.67040 0.89931 0.10845 1.00000
  H11 H 0.17917 0.55750 0.39719 1.00000
  H12 H 0.77541 0.27906 0.57081 1.00000
  H13 H 0.97294 0.00412 0.40216 1.00000
  H14 H 0.86254 0.80301 0.56068 1.00000
  H15 H 0.37313 0.57552 0.90645 1.00000
  H16 H 0.97711 0.53300 0.02753 1.00000
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