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NaNdAs2O7

Alexandria ALEX

Alex-ID: agm005508540 · Space group: P1 (#1)

Basic Information

Formula
NaNdAs2O7
Alex-ID
agm005508540
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.26
ų
Cell a
5.1338
Å
Cell b
6.0789
Å
Cell c
5.9934
Å
α angle
104.20
°
β angle
96.85
°
γ angle
98.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdAs2O7
Na
1.00 · 9.1%
As
2.00 · 18.2%
Nd
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-2.3653
eV/atom
Corrected total energy
-76.1161
eV
Raw total energy
-71.2001
eV

Electronic Structure

Indirect band gap
3.4638
eV
Direct band gap
3.5587
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

NaAsO3 NdAsO4

Computed at

2023-03-15 10:34:14.637558

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: agm005508540).

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 agm005508540
data_agm005508540
_cell_length_a     5.13384
_cell_length_b     6.07888
_cell_length_c     5.99336
_cell_angle_alpha  104.19533
_cell_angle_beta   96.85249
_cell_angle_gamma  97.99666
_cell_volume       177.25842
_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 0.57430 0.21974 0.73575 1.00000
  As1 As 0.07616 0.75980 0.83372 1.00000
  As2 As 0.90962 0.17188 0.24549 1.00000
  Nd1 Nd 0.49718 0.63216 0.36626 1.00000
  O1 O 0.22497 0.65784 0.04464 1.00000
  O2 O 0.79583 0.57766 0.67875 1.00000
  O3 O 0.29217 0.84614 0.66436 1.00000
  O4 O 0.74767 0.99257 0.38159 1.00000
  O5 O 0.95813 0.02119 0.95846 1.00000
  O6 O 0.71254 0.34811 0.15539 1.00000
  O7 O 0.21141 0.30614 0.40236 1.00000
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