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Nd6CuAs2H

Alexandria ALEX

Alex-ID: agm007976142 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd6CuAs2H
Alex-ID
agm007976142
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
267.67
ų
Cell a
5.1422
Å
Cell b
5.1422
Å
Cell c
10.1227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CuAs2H
Nd
6.00 · 60.0%
Cu
1.00 · 10.0%
As
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5204
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-47.5606
eV
Raw total energy
-47.5606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
11.7598
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

ABC2D6_2094_spg123

Decomposition

NdCu NdH2 Nd NdAs

Computed at

2024-07-09 22:16:39.378178

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: agm007976142).

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 agm007976142
data_agm007976142
_cell_length_a     5.14224
_cell_length_b     5.14224
_cell_length_c     10.12275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.67164
_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 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Nd5 Nd 0.50000 0.50000 0.72871 1.00000
  Nd6 Nd 0.50000 0.50000 0.27129 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.74139 1.00000
  As2 As 0.00000 0.00000 0.25861 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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