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NdAsO2

Alexandria ALEX

Alex-ID: agm005249053 · Space group: I4_1/amd (#141)

Basic Information

Formula
NdAsO2
Alex-ID
agm005249053
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
261.37
ų
Cell a
7.5962
Å
Cell b
7.5962
Å
Cell c
7.5962
Å
α angle
128.46
°
β angle
128.46
°
γ angle
75.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAsO2
Nd
4.00 · 25.0%
As
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7634
eV/atom
Formation energy
-1.9744
eV/atom
Corrected total energy
-108.9444
eV
Raw total energy
-103.3261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
8.1670
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Nd2O3 Nd2As4O9 As

Computed at

2023-05-07 08:06:43.728843

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: agm005249053).

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 agm005249053
data_agm005249053
_cell_length_a     7.59623
_cell_length_b     7.59623
_cell_length_c     7.59623
_cell_angle_alpha  128.45776
_cell_angle_beta   128.45776
_cell_angle_gamma  75.88463
_cell_volume       261.37358
_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
  Nd1 Nd 0.37500 0.62500 0.25000 1.00000
  Nd2 Nd 0.37500 0.12500 0.75000 1.00000
  Nd3 Nd 0.37500 0.62500 0.75000 1.00000
  Nd4 Nd 0.87500 0.62500 0.25000 1.00000
  As1 As 0.87500 0.12500 0.25000 1.00000
  As2 As 0.87500 0.62500 0.75000 1.00000
  As3 As 0.87500 0.12500 0.75000 1.00000
  As4 As 0.37500 0.12500 0.25000 1.00000
  O1 O 0.16459 0.42146 0.74313 1.00000
  O2 O 0.67832 0.42146 0.25687 1.00000
  O3 O 0.17146 0.92832 0.75687 1.00000
  O4 O 0.58541 0.82854 0.75687 1.00000
  O5 O 0.17146 0.41459 0.24313 1.00000
  O6 O 0.07168 0.82854 0.24313 1.00000
  O7 O 0.57854 0.32168 0.74313 1.00000
  O8 O 0.57854 0.83541 0.25687 1.00000
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