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NaMgAsO4

Alexandria ALEX

Alex-ID: agm005056232 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
NaMgAsO4
Alex-ID
agm005056232
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
110.86
ų
Cell a
5.3140
Å
Cell b
5.3140
Å
Cell c
5.4344
Å
α angle
119.27
°
β angle
119.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgAsO4
Na
1.00 · 14.3%
Mg
1.00 · 14.3%
As
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-2.3100
eV/atom
Corrected total energy
-43.5661
eV
Raw total energy
-40.7570
eV

Electronic Structure

Indirect band gap
3.7101
eV
Direct band gap
3.8905
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0168
μB

Additional Information

Prototype ID

ABCD4_27_spg82

Decomposition

NaMgAsO4

Computed at

2022-07-16 04:26:54.719267

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: agm005056232).

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 agm005056232
data_agm005056232
_cell_length_a     5.31395
_cell_length_b     5.31395
_cell_length_c     5.43442
_cell_angle_alpha  119.26938
_cell_angle_beta   119.26938
_cell_angle_gamma  90.00000
_cell_volume       110.86421
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  O1 O 0.21797 0.09096 0.74661 1.00000
  O2 O 0.34435 0.78203 0.25339 1.00000
  O3 O 0.52863 0.65565 0.74661 1.00000
  O4 O 0.90904 0.47137 0.25339 1.00000
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