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Nd7DyAs8

Alexandria ALEX

Alex-ID: agm044669969 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd7DyAs8
Alex-ID
agm044669969
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
435.57
ų
Cell a
8.5086
Å
Cell b
8.5086
Å
Cell c
8.5086
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7DyAs8
Nd
7.00 · 43.8%
Dy
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5089
eV/atom
Corrected total energy
-99.3496
eV
Raw total energy
-99.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

DyAs NdAs

Computed at

2025-03-14 09:56:50

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: agm044669969).

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 agm044669969
data_agm044669969
_cell_length_a     8.50857
_cell_length_b     8.50857
_cell_length_c     8.50857
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       435.56646
_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 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.50000 0.50000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Nd7 Nd 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74685 0.25315 0.74685 1.00000
  As2 As 0.74685 0.74685 0.25315 1.00000
  As3 As 0.25000 0.25000 0.25000 1.00000
  As4 As 0.74685 0.25315 0.25315 1.00000
  As5 As 0.25315 0.74685 0.74685 1.00000
  As6 As 0.75000 0.75000 0.75000 1.00000
  As7 As 0.25315 0.25315 0.74685 1.00000
  As8 As 0.25315 0.74685 0.25315 1.00000
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