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Na2MgAs2O7

Alexandria ALEX

Alex-ID: agm011532906 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2MgAs2O7
Alex-ID
agm011532906
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.21
ų
Cell a
5.5730
Å
Cell b
6.7128
Å
Cell c
9.1970
Å
α angle
110.46
°
β angle
90.35
°
γ angle
91.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgAs2O7
Na
4.00 · 16.7%
Mg
2.00 · 8.3%
As
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.1385
eV/atom
Corrected total energy
-147.8033
eV
Raw total energy
-137.9713
eV

Electronic Structure

Indirect band gap
3.0823
eV
Direct band gap
3.0823
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D7_38_spg2

Decomposition

NaAsO3 Na5As3O10 NaMg4(AsO4)3

Computed at

2025-02-02 21:53:01

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: agm011532906).

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 agm011532906
data_agm011532906
_cell_length_a     5.57305
_cell_length_b     6.71284
_cell_length_c     9.19705
_cell_angle_alpha  110.46241
_cell_angle_beta   90.35217
_cell_angle_gamma  91.46801
_cell_volume       322.21257
_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 0.73374 0.09780 0.12710 1.00000
  Na2 Na 0.26626 0.90220 0.87290 1.00000
  Na3 Na 0.22318 0.65448 0.48869 1.00000
  Na4 Na 0.77682 0.34552 0.51131 1.00000
  Mg1 Mg 0.23557 0.30025 0.72791 1.00000
  Mg2 Mg 0.76443 0.69975 0.27209 1.00000
  As1 As 0.76426 0.63906 0.85712 1.00000
  As2 As 0.70557 0.94688 0.65957 1.00000
  As3 As 0.23574 0.36094 0.14288 1.00000
  As4 As 0.29443 0.05312 0.34043 1.00000
  O1 O 0.59517 0.00608 0.34426 1.00000
  O2 O 0.40483 0.99392 0.65574 1.00000
  O3 O 0.77765 0.71538 0.51620 1.00000
  O4 O 0.26709 0.09300 0.15320 1.00000
  O5 O 0.04368 0.58175 0.78236 1.00000
  O6 O 0.46515 0.50115 0.25770 1.00000
  O7 O 0.53485 0.49885 0.74230 1.00000
  O8 O 0.73291 0.90700 0.84680 1.00000
  O9 O 0.89464 0.15403 0.68065 1.00000
  O10 O 0.73756 0.71239 0.05091 1.00000
  O11 O 0.10536 0.84597 0.31935 1.00000
  O12 O 0.26244 0.28761 0.94909 1.00000
  O13 O 0.22235 0.28462 0.48380 1.00000
  O14 O 0.95632 0.41825 0.21764 1.00000
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