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Nd6Sn2HOs

Alexandria ALEX

Alex-ID: agm007223579 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Nd6Sn2HOs
Alex-ID
agm007223579
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
288.65
ų
Cell a
7.4181
Å
Cell b
7.4181
Å
Cell c
7.4181
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Sn2HOs
Nd
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.3329
eV/atom
Corrected total energy
-54.4380
eV
Raw total energy
-54.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Nd5Sn2Os NdH2 Nd

Computed at

2024-05-29 10:39:47.514713

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: agm007223579).

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 agm007223579
data_agm007223579
_cell_length_a     7.41812
_cell_length_b     7.41812
_cell_length_c     7.41812
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       288.64718
_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 0.74261 0.25739 0.25739 1.00000
  Nd2 Nd 0.25739 0.25739 0.74261 1.00000
  Nd3 Nd 0.74261 0.25739 0.74261 1.00000
  Nd4 Nd 0.25739 0.74261 0.25739 1.00000
  Nd5 Nd 0.74261 0.74261 0.25739 1.00000
  Nd6 Nd 0.25739 0.74261 0.74261 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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