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NdH6Cl

Alexandria ALEX

Alex-ID: agm114366304 · Space group: C2 (#5)

Basic Information

Formula
NdH6Cl
Alex-ID
agm114366304
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
86.68
ų
Cell a
4.1752
Å
Cell b
4.2330
Å
Cell c
5.7119
Å
α angle
90.04
°
β angle
85.96
°
γ angle
59.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH6Cl
Nd
1.00 · 12.5%
H
6.00 · 75.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.5625
eV/atom
Corrected total energy
-29.9647
eV
Raw total energy
-29.9647
eV

Electronic Structure

Indirect band gap
2.0623
eV
Direct band gap
2.0870
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

NdH2Cl H2

Computed at

2025-06-25 18:31:00

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: agm114366304).

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 agm114366304
data_agm114366304
_cell_length_a     4.17521
_cell_length_b     4.23300
_cell_length_c     5.71193
_cell_angle_alpha  90.03932
_cell_angle_beta   85.96198
_cell_angle_gamma  59.49151
_cell_volume       86.68063
_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 0.99922 0.88210 0.99991 1.00000
  H1 H 0.30173 0.34932 0.75690 1.00000
  H2 H 0.69699 0.65277 0.24293 1.00000
  H3 H 0.27477 0.48090 0.65703 1.00000
  H4 H 0.72797 0.75399 0.34313 1.00000
  H5 H 0.33102 0.25529 0.06833 1.00000
  H6 H 0.66779 0.58692 0.93180 1.00000
  Cl1 Cl 0.00050 0.03870 0.49997 1.00000
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