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Nd(Y2H)2

Alexandria ALEX

Alex-ID: agm096288775 · Space group: Cm (#8)

Basic Information

Formula
Nd(Y2H)2
Alex-ID
agm096288775
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.32
ų
Cell a
3.6346
Å
Cell b
5.7968
Å
Cell c
8.9457
Å
α angle
71.24
°
β angle
101.71
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Y2H)2
Nd
1.00 · 14.3%
Y
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-39.0241
eV
Raw total energy
-39.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3060_spg2

Decomposition

Nd2Y7 NdY2 YH2

Computed at

2025-04-10 19:40:31

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: agm096288775).

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 agm096288775
data_agm096288775
_cell_length_a     3.63463
_cell_length_b     5.79679
_cell_length_c     8.94566
_cell_angle_alpha  71.24302
_cell_angle_beta   101.70836
_cell_angle_gamma  90.00587
_cell_volume       174.32246
_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 0.32600 0.22075 0.00892 1.00000
  Y1 Y 0.92402 0.63149 0.20652 1.00000
  Y2 Y 0.72565 0.82026 0.80725 1.00000
  Y3 Y 0.04008 0.02520 0.43627 1.00000
  Y4 Y 0.61186 0.43438 0.58128 1.00000
  H1 H 0.82324 0.97532 0.00348 1.00000
  H2 H 0.04915 0.39261 0.45629 1.00000
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