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Nd2H5O2

Alexandria ALEX

Alex-ID: agm007128548 · Space group: Imm2 (#44)

Basic Information

Formula
Nd2H5O2
Alex-ID
agm007128548
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
267.24
ų
Cell a
10.1480
Å
Cell b
10.1480
Å
Cell c
4.1042
Å
α angle
78.38
°
β angle
78.38
°
γ angle
40.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2H5O2
Nd
4.00 · 22.2%
H
10.00 · 55.6%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3074
eV/atom
Formation energy
-1.3107
eV/atom
Corrected total energy
-94.9122
eV
Raw total energy
-92.1030
eV

Electronic Structure

Indirect band gap
0.2777
eV
Direct band gap
0.2777
eV
DOS at Fermi level
1.2781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1427_spg44

Decomposition

NdHO H2

Computed at

2024-01-27 20:50:39.983400

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: agm007128548).

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 agm007128548
data_agm007128548
_cell_length_a     10.14804
_cell_length_b     10.14804
_cell_length_c     4.10420
_cell_angle_alpha  78.37847
_cell_angle_beta   78.37847
_cell_angle_gamma  40.34292
_cell_volume       267.23923
_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 0.00078 0.00078 0.06762 1.00000
  Nd2 Nd 0.49920 0.49920 0.56934 1.00000
  Nd3 Nd 0.74996 0.74996 0.35771 1.00000
  Nd4 Nd 0.25001 0.25001 0.83690 1.00000
  H1 H 0.34301 0.67335 0.05469 1.00000
  H2 H 0.15703 0.82665 0.57089 1.00000
  H3 H 0.67335 0.34301 0.05469 1.00000
  H4 H 0.82665 0.15703 0.57089 1.00000
  H5 H 0.87539 0.87539 0.87992 1.00000
  H6 H 0.12976 0.12976 0.29652 1.00000
  H7 H 0.37054 0.37054 0.05607 1.00000
  H8 H 0.62419 0.62419 0.13119 1.00000
  H9 H 0.58096 0.91907 0.84572 1.00000
  H10 H 0.91907 0.58096 0.84572 1.00000
  O1 O 0.37442 0.37442 0.81310 1.00000
  O2 O 0.62659 0.62659 0.36711 1.00000
  O3 O 0.87333 0.87333 0.12034 1.00000
  O4 O 0.12563 0.12563 0.06160 1.00000
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