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NdHO

Alexandria ALEX

Alex-ID: agm003232913 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NdHO
Alex-ID
agm003232913
Elements
3
Sites
24
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
350.41
ų
Cell a
7.9182
Å
Cell b
7.9182
Å
Cell c
5.5889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHO
Nd
8.00 · 33.3%
H
8.00 · 33.3%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.4213
eV/atom
Corrected total energy
-161.8735
eV
Raw total energy
-156.2552
eV

Electronic Structure

Indirect band gap
1.9990
eV
Direct band gap
2.4197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_393_spg129

Decomposition

NdHO

Computed at

2021-12-10 21:02:35.006681

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: agm003232913).

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 agm003232913
data_agm003232913
_cell_length_a     7.91820
_cell_length_b     7.91820
_cell_length_c     5.58887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.41048
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.05367 1.00000
  Nd4 Nd 0.00000 0.50000 0.94633 1.00000
  Nd5 Nd 0.25000 0.75000 0.50000 1.00000
  Nd6 Nd 0.25000 0.25000 0.50000 1.00000
  Nd7 Nd 0.75000 0.75000 0.50000 1.00000
  Nd8 Nd 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.22894 0.75256 1.00000
  H2 H 0.50000 0.77106 0.75256 1.00000
  H3 H 0.72894 0.00000 0.75256 1.00000
  H4 H 0.27106 0.00000 0.75256 1.00000
  H5 H 0.00000 0.27106 0.24744 1.00000
  H6 H 0.00000 0.72894 0.24744 1.00000
  H7 H 0.77106 0.50000 0.24744 1.00000
  H8 H 0.22894 0.50000 0.24744 1.00000
  O1 O 0.50000 0.26483 0.25600 1.00000
  O2 O 0.50000 0.73517 0.25600 1.00000
  O3 O 0.76483 0.00000 0.25600 1.00000
  O4 O 0.23517 0.00000 0.25600 1.00000
  O5 O 0.00000 0.23517 0.74400 1.00000
  O6 O 0.00000 0.76483 0.74400 1.00000
  O7 O 0.73517 0.50000 0.74400 1.00000
  O8 O 0.26483 0.50000 0.74400 1.00000
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