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Nd2H5C2

Alexandria ALEX

Alex-ID: agm007019456 · Space group: C2/m (#12)

Basic Information

Formula
Nd2H5C2
Alex-ID
agm007019456
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.32
ų
Cell a
3.9351
Å
Cell b
8.5799
Å
Cell c
6.7293
Å
α angle
29.58
°
β angle
90.00
°
γ angle
103.26
°

Composition

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

Energy & Stability

Energy above hull
0.2802
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-46.4821
eV
Raw total energy
-46.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_87_spg164

Decomposition

Nd4H9 H4C C

Computed at

2024-01-03 10:34:02.389932

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: agm007019456).

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 agm007019456
data_agm007019456
_cell_length_a     3.93509
_cell_length_b     8.57986
_cell_length_c     6.72927
_cell_angle_alpha  29.58196
_cell_angle_beta   90.00000
_cell_angle_gamma  103.25712
_cell_volume       99.32433
_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
  H1 H 0.29278 0.58556 0.95757 1.00000
  H2 H 0.70722 0.41444 0.04243 1.00000
  H3 H 0.31457 0.62915 0.29340 1.00000
  H4 H 0.68543 0.37085 0.70660 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.43198 0.86395 0.57856 1.00000
  C2 C 0.56802 0.13605 0.42144 1.00000
  Nd1 Nd 0.15463 0.30926 0.93085 1.00000
  Nd2 Nd 0.84537 0.69074 0.06915 1.00000
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