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NdPa2As3

Alexandria ALEX

Alex-ID: agm034973824 · Space group: I4/mmm (#139)

Basic Information

Formula
NdPa2As3
Alex-ID
agm034973824
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.88
ų
Cell a
9.2570
Å
Cell b
9.2570
Å
Cell c
9.2570
Å
α angle
154.12
°
β angle
154.12
°
γ angle
36.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPa2As3
Nd
1.00 · 16.7%
Pa
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.1823
eV/atom
Corrected total energy
-44.8124
eV
Raw total energy
-44.8124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
8.0084
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Nd5PaAs6 PaAs

Computed at

2025-04-13 15:09:24

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: agm034973824).

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 agm034973824
data_agm034973824
_cell_length_a     9.25705
_cell_length_b     9.25705
_cell_length_c     9.25705
_cell_angle_alpha  154.12432
_cell_angle_beta   154.12432
_cell_angle_gamma  36.91893
_cell_volume       150.87637
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33399 0.33399 0.00000 1.00000
  Pa2 Pa 0.66601 0.66601 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.16855 0.16855 0.00000 1.00000
  As3 As 0.83145 0.83145 0.00000 1.00000
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