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NdH7C2

Alexandria ALEX

Alex-ID: agm006201539 · Space group: P1 (#1)

Basic Information

Formula
NdH7C2
Alex-ID
agm006201539
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.94
ų
Cell a
9.2808
Å
Cell b
8.9051
Å
Cell c
7.9456
Å
α angle
154.86
°
β angle
43.85
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Nd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-48.9814
eV
Raw total energy
-48.9814
eV

Electronic Structure

Indirect band gap
3.2568
eV
Direct band gap
3.2568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_946_spg8

Decomposition

Nd4H9 H4C C

Computed at

2023-10-26 20:42:55

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: agm006201539).

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 agm006201539
data_agm006201539
_cell_length_a     9.28083
_cell_length_b     8.90514
_cell_length_c     7.94562
_cell_angle_alpha  154.86161
_cell_angle_beta   43.85335
_cell_angle_gamma  113.25164
_cell_volume       92.94468
_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 0.18990 0.70596 0.08064 1.00000
  H2 H 0.00032 0.83986 0.71483 1.00000
  H3 H 0.48570 0.69555 0.08603 1.00000
  H4 H 0.99312 0.38427 0.64368 1.00000
  H5 H 0.51212 0.53838 0.27880 1.00000
  H6 H 0.32006 0.24954 0.18175 1.00000
  H7 H 0.82867 0.52540 0.57394 1.00000
  C1 C 0.32808 0.98249 0.97289 1.00000
  C2 C 0.71799 0.43067 0.52243 1.00000
  Nd1 Nd 0.85643 0.70527 0.41316 1.00000
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