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Nd4Cu3As8

Alexandria ALEX

Alex-ID: agm008299529 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd4Cu3As8
Alex-ID
agm008299529
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
317.89
ų
Cell a
4.0352
Å
Cell b
4.0352
Å
Cell c
19.5227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cu3As8
Nd
4.00 · 26.7%
Cu
3.00 · 20.0%
As
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.8214
eV/atom
Corrected total energy
-81.0862
eV
Raw total energy
-81.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_94_spg115

Decomposition

NdCuAs2 As NdAs

Computed at

2024-05-09 13:55:54.978947

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: agm008299529).

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 agm008299529
data_agm008299529
_cell_length_a     4.03525
_cell_length_b     4.03525
_cell_length_c     19.52266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.89201
_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 0.00000 0.11955 1.00000
  Nd2 Nd 0.50000 0.00000 0.63381 1.00000
  Nd3 Nd 0.00000 0.50000 0.88045 1.00000
  Nd4 Nd 0.00000 0.50000 0.36619 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.75658 1.00000
  As2 As 0.50000 0.50000 0.24342 1.00000
  As3 As 0.00000 0.00000 0.75685 1.00000
  As4 As 0.00000 0.00000 0.24315 1.00000
  As5 As 0.50000 0.00000 0.93482 1.00000
  As6 As 0.50000 0.00000 0.42277 1.00000
  As7 As 0.00000 0.50000 0.06518 1.00000
  As8 As 0.00000 0.50000 0.57723 1.00000
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