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Nd4YAs5

Alexandria ALEX

Alex-ID: agm065141007 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4YAs5
Alex-ID
agm065141007
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.31
ų
Cell a
15.3069
Å
Cell b
15.3069
Å
Cell c
15.3069
Å
α angle
164.06
°
β angle
164.06
°
γ angle
22.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YAs5
Nd
4.00 · 40.0%
Y
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.5139
eV/atom
Corrected total energy
-63.9389
eV
Raw total energy
-63.9389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.2538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_125_spg38

Decomposition

YAs NdAs

Computed at

2025-02-22 06:09:24

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: agm065141007).

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 agm065141007
data_agm065141007
_cell_length_a     15.30689
_cell_length_b     15.30689
_cell_length_c     15.30689
_cell_angle_alpha  164.06412
_cell_angle_beta   164.06412
_cell_angle_gamma  22.61060
_cell_volume       270.30657
_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 0.40098 0.40098 0.00000 1.00000
  Nd2 Nd 0.80063 0.80063 0.00000 1.00000
  Nd3 Nd 0.19937 0.19937 0.00000 1.00000
  Nd4 Nd 0.59902 0.59902 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.09814 0.09814 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.90186 0.90186 0.00000 1.00000
  As4 As 0.30019 0.30019 0.00000 1.00000
  As5 As 0.69981 0.69981 0.00000 1.00000
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