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Nd2Co4H7

Alexandria ALEX

Alex-ID: agm073027857 · Space group: R3m (#160)

Basic Information

Formula
Nd2Co4H7
Alex-ID
agm073027857
Elements
3
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.87
ų
Cell a
5.4346
Å
Cell b
5.4346
Å
Cell c
5.4346
Å
α angle
62.12
°
β angle
62.12
°
γ angle
62.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Co4H7
Nd
2.00 · 15.4%
Co
4.00 · 30.8%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-0.2437
eV/atom
Corrected total energy
-63.8862
eV
Raw total energy
-63.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
5.2944
Total magnetisation
0.8289
μB

Additional Information

Prototype ID

A2B4C7_50_spg216

Decomposition

Nd4H9 NdCoH4 Co

Computed at

2024-10-28 23:53:55

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: agm073027857).

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 agm073027857
data_agm073027857
_cell_length_a     5.43460
_cell_length_b     5.43460
_cell_length_c     5.43460
_cell_angle_alpha  62.11882
_cell_angle_beta   62.11882
_cell_angle_gamma  62.11882
_cell_volume       118.87225
_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 0.48291 0.48291 0.48291 1.00000
  Nd2 Nd 0.74005 0.74005 0.74005 1.00000
  Co1 Co 0.12212 0.12212 0.62853 1.00000
  Co2 Co 0.12212 0.62853 0.12212 1.00000
  Co3 Co 0.62853 0.12212 0.12212 1.00000
  Co4 Co 0.12998 0.12998 0.12998 1.00000
  H1 H 0.35569 0.98049 0.35569 1.00000
  H2 H 0.98049 0.35569 0.35569 1.00000
  H3 H 0.35569 0.35569 0.98049 1.00000
  H4 H 0.91816 0.91816 0.26245 1.00000
  H5 H 0.91816 0.26245 0.91816 1.00000
  H6 H 0.26245 0.91816 0.91816 1.00000
  H7 H 0.90866 0.90866 0.90866 1.00000
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