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NaMgNb(As2O7)2

Alexandria ALEX

Alex-ID: agm011024193 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaMgNb(As2O7)2
Alex-ID
agm011024193
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.77
ų
Cell a
5.1787
Å
Cell b
7.5436
Å
Cell c
8.6148
Å
α angle
91.49
°
β angle
89.78
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgNb(As2O7)2
Na
1.00 · 4.8%
Mg
1.00 · 4.8%
Nb
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-2.0878
eV/atom
Corrected total energy
-144.8404
eV
Raw total energy
-135.0084
eV

Electronic Structure

Indirect band gap
2.3910
eV
Direct band gap
2.5078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

NaAsO3 NbAsO5 Mg(AsO3)2

Computed at

2024-12-03 19:21:05

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: agm011024193).

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 agm011024193
data_agm011024193
_cell_length_a     5.17871
_cell_length_b     7.54357
_cell_length_c     8.61477
_cell_angle_alpha  91.48768
_cell_angle_beta   89.77960
_cell_angle_gamma  107.54782
_cell_volume       320.77211
_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 0.76444 0.26581 0.07881 1.00000
  Mg1 Mg 0.22346 0.74040 0.99459 1.00000
  Nb1 Nb 0.79117 0.27530 0.50234 1.00000
  As1 As 0.60466 0.51111 0.82045 1.00000
  As2 As 0.78699 0.89381 0.22539 1.00000
  As3 As 0.22848 0.09717 0.73248 1.00000
  As4 As 0.39341 0.50839 0.30712 1.00000
  O1 O 0.96526 0.17620 0.67138 1.00000
  O2 O 0.84610 0.09674 0.34309 1.00000
  O3 O 0.84753 0.54463 0.95582 1.00000
  O4 O 0.72440 0.47042 0.63589 1.00000
  O5 O 0.59788 0.36484 0.32127 1.00000
  O6 O 0.43269 0.10031 0.57212 1.00000
  O7 O 0.41589 0.26991 0.86742 1.00000
  O8 O 0.59098 0.73454 0.36621 1.00000
  O9 O 0.59967 0.92571 0.07505 1.00000
  O10 O 0.40188 0.64311 0.80853 1.00000
  O11 O 0.26521 0.50097 0.12834 1.00000
  O12 O 0.15050 0.45367 0.44943 1.00000
  O13 O 0.11512 0.90239 0.82821 1.00000
  O14 O 0.07696 0.84825 0.19036 1.00000
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