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Na4MgZn3(AsO4)4

Alexandria ALEX

Alex-ID: agm010994548 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Na4MgZn3(AsO4)4
Alex-ID
agm010994548
Elements
5
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
353.50
ų
Cell a
6.3612
Å
Cell b
5.2084
Å
Cell c
10.6696
Å
α angle
89.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgZn3(AsO4)4
Na
4.00 · 14.3%
Mg
1.00 · 3.6%
Zn
3.00 · 10.7%
As
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.9977
eV/atom
Corrected total energy
-164.5699
eV
Raw total energy
-153.3332
eV

Electronic Structure

Indirect band gap
2.5936
eV
Direct band gap
2.6090
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E16_17_spg6

Decomposition

NaMgAsO4 NaZnAsO4

Computed at

2024-08-24 23:51:08.103890

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: agm010994548).

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 agm010994548
data_agm010994548
_cell_length_a     6.36118
_cell_length_b     5.20842
_cell_length_c     10.66960
_cell_angle_alpha  89.91830
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.50145
_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 0.75031 0.99885 0.99918 1.00000
  Na2 Na 0.24969 0.99885 0.99918 1.00000
  Na3 Na 0.25022 0.50041 0.50027 1.00000
  Na4 Na 0.74978 0.50041 0.50027 1.00000
  Mg1 Mg 0.00000 0.99572 0.27982 1.00000
  Zn1 Zn 0.50000 0.01244 0.71742 1.00000
  Zn2 Zn 0.50000 0.48451 0.21797 1.00000
  Zn3 Zn 0.00000 0.51260 0.78195 1.00000
  As1 As 0.00000 0.05378 0.60635 1.00000
  As2 As 0.00000 0.44730 0.10622 1.00000
  As3 As 0.50000 0.55240 0.89359 1.00000
  As4 As 0.50000 0.94608 0.39278 1.00000
  O1 O 0.00000 0.16288 0.45386 1.00000
  O2 O 0.79074 0.20581 0.68059 1.00000
  O3 O 0.20926 0.20581 0.68059 1.00000
  O4 O 0.50000 0.27519 0.38670 1.00000
  O5 O 0.50000 0.22421 0.88668 1.00000
  O6 O 0.79294 0.29106 0.18087 1.00000
  O7 O 0.20706 0.29106 0.18087 1.00000
  O8 O 0.00000 0.33549 0.95347 1.00000
  O9 O 0.50000 0.66270 0.04670 1.00000
  O10 O 0.29076 0.70546 0.81992 1.00000
  O11 O 0.70924 0.70546 0.81992 1.00000
  O12 O 0.00000 0.77407 0.11437 1.00000
  O13 O 0.00000 0.72540 0.61359 1.00000
  O14 O 0.28849 0.79821 0.32028 1.00000
  O15 O 0.71151 0.79821 0.32028 1.00000
  O16 O 0.50000 0.83562 0.54629 1.00000
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