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Nd2(H3Os)3

Alexandria ALEX

Alex-ID: agm006203399 · Space group: C2/m (#12)

Basic Information

Formula
Nd2(H3Os)3
Alex-ID
agm006203399
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.46
ų
Cell a
9.2061
Å
Cell b
3.8641
Å
Cell c
7.8643
Å
α angle
90.00
°
β angle
32.97
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(H3Os)3
Nd
2.00 · 14.3%
Os
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.5924
eV/atom
Formation energy
0.1232
eV/atom
Corrected total energy
-70.6663
eV
Raw total energy
-70.6663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_929_spg12

Decomposition

Nd4H9 NdH5Os Os

Computed at

2024-02-02 04:28:50

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: agm006203399).

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 agm006203399
data_agm006203399
_cell_length_a     9.20608
_cell_length_b     3.86413
_cell_length_c     7.86433
_cell_angle_alpha  90.00020
_cell_angle_beta   32.96877
_cell_angle_gamma  102.11484
_cell_volume       140.46387
_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 0.38728 0.69365 0.81625 1.00000
  Nd2 Nd 0.61272 0.30635 0.18375 1.00000
  Os1 Os 0.20278 0.60139 0.40117 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.79722 0.39861 0.59883 1.00000
  H1 H 0.87186 0.68413 0.32112 1.00000
  H2 H 0.87181 0.18770 0.32116 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.12819 0.81230 0.67884 1.00000
  H5 H 0.81082 0.90541 0.59061 1.00000
  H6 H 0.18918 0.09459 0.40939 1.00000
  H7 H 0.12814 0.31587 0.67888 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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