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Nd2H5C2

Alexandria ALEX

Alex-ID: agm007338969 · Space group: P1 (#1)

Basic Information

Formula
Nd2H5C2
Alex-ID
agm007338969
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.81
ų
Cell a
3.7323
Å
Cell b
4.0585
Å
Cell c
8.6083
Å
α angle
89.84
°
β angle
90.81
°
γ angle
62.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2H5C2
Nd
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4650
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-44.8181
eV
Raw total energy
-44.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0984
eV
DOS at Fermi level
2.1882
Total magnetisation
0.8140
μB

Additional Information

Prototype ID

A2B2C5_1601_spg1

Decomposition

Nd4H9 H4C C

Computed at

2024-02-09 12:49:59

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: agm007338969).

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 agm007338969
data_agm007338969
_cell_length_a     3.73232
_cell_length_b     4.05846
_cell_length_c     8.60832
_cell_angle_alpha  89.83724
_cell_angle_beta   90.80982
_cell_angle_gamma  62.66117
_cell_volume       115.81212
_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 0.22276 0.96612 0.99246 1.00000
  Nd2 Nd 0.61996 0.20080 0.40970 1.00000
  H1 H 0.12499 0.70107 0.22833 1.00000
  H2 H 0.71486 0.37593 0.71341 1.00000
  H3 H 0.89286 0.87993 0.68678 1.00000
  H4 H 0.60238 0.70029 0.22950 1.00000
  H5 H 0.36257 0.18965 0.70923 1.00000
  C1 C 0.28864 0.85356 0.28279 1.00000
  C2 C 0.67098 0.13264 0.74781 1.00000
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