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NdCu2H7

Alexandria ALEX

Alex-ID: agm006198736 · Space group: P1 (#1)

Basic Information

Formula
NdCu2H7
Alex-ID
agm006198736
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.75
ų
Cell a
6.8376
Å
Cell b
6.9294
Å
Cell c
4.6918
Å
α angle
138.53
°
β angle
45.07
°
γ angle
137.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCu2H7
H
7.00 · 70.0%
Nd
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-37.2729
eV
Raw total energy
-37.2729
eV

Electronic Structure

Indirect band gap
0.8558
eV
Direct band gap
1.3411
eV
DOS at Fermi level
-0.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1139_spg1

Decomposition

CuH4 NdH3 Cu

Computed at

2023-11-06 03:54:19

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: agm006198736).

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 agm006198736
data_agm006198736
_cell_length_a     6.83756
_cell_length_b     6.92942
_cell_length_c     4.69182
_cell_angle_alpha  138.53404
_cell_angle_beta   45.07255
_cell_angle_gamma  137.21865
_cell_volume       93.75397
_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
  H1 H 0.13411 0.89267 0.34005 1.00000
  H2 H 0.64232 0.93463 0.00565 1.00000
  H3 H 0.67465 0.45713 0.29029 1.00000
  H4 H 0.03402 0.15087 0.28439 1.00000
  H5 H 0.36807 0.67094 0.49866 1.00000
  H6 H 0.59153 0.26790 0.18261 1.00000
  H7 H 0.82908 0.56658 0.75857 1.00000
  Nd1 Nd 0.12990 0.40663 0.96873 1.00000
  Cu1 Cu 0.13837 0.85106 0.94355 1.00000
  Cu2 Cu 0.69035 0.85897 0.19565 1.00000
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