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Nd5YAs6

Alexandria ALEX

Alex-ID: agm032188836 · Space group: C2/m (#12)

Basic Information

Formula
Nd5YAs6
Alex-ID
agm032188836
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.47
ų
Cell a
9.4997
Å
Cell b
9.4997
Å
Cell c
8.4979
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5YAs6
Nd
5.00 · 41.7%
Y
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.5138
eV/atom
Corrected total energy
-76.3877
eV
Raw total energy
-76.3877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
1.6517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_295_spg44

Decomposition

YAs NdAs

Computed at

2025-02-04 07:57:57

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: agm032188836).

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 agm032188836
data_agm032188836
_cell_length_a     9.49973
_cell_length_b     9.49973
_cell_length_c     8.49794
_cell_angle_alpha  77.07205
_cell_angle_beta   102.92795
_cell_angle_gamma  154.14829
_cell_volume       325.47065
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83300 0.16700 0.66609 1.00000
  Nd3 Nd 0.16700 0.83300 0.33391 1.00000
  Nd4 Nd 0.83419 0.16581 0.16784 1.00000
  Nd5 Nd 0.16581 0.83419 0.83216 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33568 0.66432 0.41810 1.00000
  As2 As 0.66674 0.33326 0.08332 1.00000
  As3 As 0.66432 0.33568 0.58190 1.00000
  As4 As 0.99953 0.00047 0.74393 1.00000
  As5 As 0.00047 0.99953 0.25607 1.00000
  As6 As 0.33326 0.66674 0.91668 1.00000
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