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Nd2H5C2

Alexandria ALEX

Alex-ID: agm007349737 · Space group: C222 (#21)

Basic Information

Formula
Nd2H5C2
Alex-ID
agm007349737
Elements
3
Sites
9
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
137.26
ų
Cell a
3.4908
Å
Cell b
6.7384
Å
Cell c
6.7393
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

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
0.3903
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-45.4907
eV
Raw total energy
-45.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8841
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_1600_spg21

Decomposition

Nd4H9 H4C C

Computed at

2024-02-09 13:29:40

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: agm007349737).

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 agm007349737
data_agm007349737
_cell_length_a     3.49079
_cell_length_b     6.73844
_cell_length_c     6.73925
_cell_angle_alpha  120.01806
_cell_angle_beta   89.99625
_cell_angle_gamma  90.00413
_cell_volume       137.26067
_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 0.66670 0.33972 0.16034 1.00000
  Nd2 Nd 0.66661 0.66028 0.83968 1.00000
  H1 H 0.31725 0.35859 0.49277 1.00000
  H2 H 0.31727 0.64141 0.50722 1.00000
  H3 H 0.16674 0.50001 0.00000 1.00000
  H4 H 0.01606 0.99290 0.85866 1.00000
  H5 H 0.01604 0.00710 0.14133 1.00000
  C1 C 0.19813 0.00001 0.00001 1.00000
  C2 C 0.13519 0.49999 0.50001 1.00000
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