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PrNdAsO

Alexandria ALEX

Alex-ID: agm005202685 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PrNdAsO
Alex-ID
agm005202685
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
187.01
ų
Cell a
4.4489
Å
Cell b
4.4489
Å
Cell c
9.4484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdAsO
Pr
2.00 · 25.0%
Nd
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3554
eV/atom
Formation energy
-1.9732
eV/atom
Corrected total energy
-54.1134
eV
Raw total energy
-52.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.5890
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

Pr3NdAs4 PrNd3As4 Nd2O3 Pr

Computed at

2022-07-10 15:47:06.045370

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: agm005202685).

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 agm005202685
data_agm005202685
_cell_length_a     4.44893
_cell_length_b     4.44893
_cell_length_c     9.44836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.01101
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.89760 1.00000
  Nd2 Nd 0.50000 0.00000 0.10240 1.00000
  As1 As 0.50000 0.00000 0.71198 1.00000
  As2 As 0.00000 0.50000 0.28802 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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