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Na2MgAsH

Alexandria ALEX

Alex-ID: agm007178578 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2MgAsH
Alex-ID
agm007178578
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.98
ų
Cell a
4.3877
Å
Cell b
6.5492
Å
Cell c
7.4130
Å
α angle
71.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgAsH
Na
4.00 · 40.0%
Mg
2.00 · 20.0%
As
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-28.7373
eV
Raw total energy
-28.7373
eV

Electronic Structure

Indirect band gap
1.7090
eV
Direct band gap
1.8246
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

NaH NaMgAs

Computed at

2024-04-07 09:20:06

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: agm007178578).

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 agm007178578
data_agm007178578
_cell_length_a     4.38768
_cell_length_b     6.54919
_cell_length_c     7.41302
_cell_angle_alpha  71.47206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.97774
_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 0.25000 0.40458 0.87256 1.00000
  Na2 Na 0.25000 0.24689 0.44391 1.00000
  Na3 Na 0.75000 0.59542 0.12744 1.00000
  Na4 Na 0.75000 0.75311 0.55609 1.00000
  Mg1 Mg 0.75000 0.08194 0.83336 1.00000
  Mg2 Mg 0.25000 0.91806 0.16664 1.00000
  As1 As 0.75000 0.13426 0.18726 1.00000
  As2 As 0.25000 0.86574 0.81274 1.00000
  H1 H 0.75000 0.37279 0.66730 1.00000
  H2 H 0.25000 0.62721 0.33270 1.00000
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