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NdCuH7

Alexandria ALEX

Alex-ID: agm085774591 · Space group: P1 (#1)

Basic Information

Formula
NdCuH7
Alex-ID
agm085774591
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.94
ų
Cell a
4.7703
Å
Cell b
4.8219
Å
Cell c
4.7579
Å
α angle
73.49
°
β angle
110.49
°
γ angle
128.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuH7
Nd
1.00 · 11.1%
Cu
1.00 · 11.1%
H
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-32.8787
eV
Raw total energy
-32.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_275_spg1

Decomposition

CuH4 NdH3

Computed at

2025-02-23 03:06:50

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: agm085774591).

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 agm085774591
data_agm085774591
_cell_length_a     4.77031
_cell_length_b     4.82187
_cell_length_c     4.75788
_cell_angle_alpha  73.49031
_cell_angle_beta   110.48530
_cell_angle_gamma  128.46910
_cell_volume       79.93638
_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 0.79975 0.19909 0.54175 1.00000
  Cu1 Cu 0.24858 0.85823 0.93943 1.00000
  H1 H 0.35789 0.37522 0.40528 1.00000
  H2 H 0.32517 0.60856 0.85631 1.00000
  H3 H 0.20719 0.72212 0.30311 1.00000
  H4 H 0.22802 0.19355 0.33328 1.00000
  H5 H 0.25287 0.20067 0.91951 1.00000
  H6 H 0.69723 0.12923 0.03292 1.00000
  H7 H 0.88330 0.71333 0.66841 1.00000
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