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NdCoH5

Alexandria ALEX

Alex-ID: agm006649751 · Space group: C2/c (#15)

Basic Information

Formula
NdCoH5
Alex-ID
agm006649751
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
122.62
ų
Cell a
4.5811
Å
Cell b
4.5811
Å
Cell c
6.6971
Å
α angle
91.48
°
β angle
91.48
°
γ angle
119.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCoH5
Nd
2.00 · 14.3%
Co
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-62.8413
eV
Raw total energy
-62.8413
eV

Electronic Structure

Indirect band gap
0.0438
eV
Direct band gap
0.2825
eV
DOS at Fermi level
4.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1488_spg15

Decomposition

NdCoH5

Computed at

2024-11-14 21:47:50.507959

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: agm006649751).

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 agm006649751
data_agm006649751
_cell_length_a     4.58106
_cell_length_b     4.58106
_cell_length_c     6.69713
_cell_angle_alpha  91.47913
_cell_angle_beta   91.47913
_cell_angle_gamma  119.12418
_cell_volume       122.61768
_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 0.66641 0.33359 0.75000 1.00000
  Nd2 Nd 0.33359 0.66641 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26414 0.36972 0.53877 1.00000
  H2 H 0.86315 0.23990 0.05596 1.00000
  H3 H 0.36972 0.26414 0.03877 1.00000
  H4 H 0.97538 0.02462 0.75000 1.00000
  H5 H 0.76010 0.13685 0.44404 1.00000
  H6 H 0.23990 0.86315 0.55596 1.00000
  H7 H 0.02462 0.97538 0.25000 1.00000
  H8 H 0.63028 0.73586 0.96123 1.00000
  H9 H 0.13685 0.76010 0.94404 1.00000
  H10 H 0.73586 0.63028 0.46123 1.00000
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