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NdH6C

Alexandria ALEX

Alex-ID: agm079332992 · Space group: P1 (#1)

Basic Information

Formula
NdH6C
Alex-ID
agm079332992
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.23
ų
Cell a
4.1718
Å
Cell b
3.6683
Å
Cell c
7.0230
Å
α angle
87.26
°
β angle
113.31
°
γ angle
121.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH6C
Nd
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3556
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-34.6397
eV
Raw total energy
-34.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_150_spg146

Decomposition

Nd4H9 H4C C

Computed at

2025-06-25 22:21:12

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: agm079332992).

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 agm079332992
data_agm079332992
_cell_length_a     4.17176
_cell_length_b     3.66832
_cell_length_c     7.02296
_cell_angle_alpha  87.26226
_cell_angle_beta   113.31496
_cell_angle_gamma  121.66417
_cell_volume       82.22751
_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 0.39018 0.71218 0.12360 1.00000
  H1 H 0.06641 0.24159 0.29163 1.00000
  H2 H 0.86671 0.69761 0.75189 1.00000
  H3 H 0.66849 0.99431 0.78284 1.00000
  H4 H 0.63350 0.38540 0.39864 1.00000
  H5 H 0.09969 0.24041 0.72333 1.00000
  H6 H 0.80552 0.45467 0.35314 1.00000
  C1 C 0.96950 0.02382 0.82492 1.00000
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