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Nd2HoOs

Alexandria ALEX

Alex-ID: agm003623345 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2HoOs
Alex-ID
agm003623345
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.53
ų
Cell a
4.0914
Å
Cell b
6.3571
Å
Cell c
9.2404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoOs
Nd
4.00 · 50.0%
Ho
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-51.7300
eV
Raw total energy
-51.7300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.8528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Nd3Os Ho5Os2 Nd

Computed at

2022-04-14 16:38:46.300719

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: agm003623345).

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 agm003623345
data_agm003623345
_cell_length_a     4.09137
_cell_length_b     6.35712
_cell_length_c     9.24037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.79089
_cell_volume       227.52556
_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 0.35827 0.71679 0.56708 1.00000
  Nd2 Nd 0.64173 0.28321 0.43292 1.00000
  Nd3 Nd 0.35827 0.71679 0.93292 1.00000
  Nd4 Nd 0.64173 0.28321 0.06708 1.00000
  Ho1 Ho 0.92003 0.84016 0.25000 1.00000
  Ho2 Ho 0.07997 0.15984 0.75000 1.00000
  Os1 Os 0.73846 0.47655 0.75000 1.00000
  Os2 Os 0.26154 0.52345 0.25000 1.00000
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