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Nd8SnOs2

Alexandria ALEX

Alex-ID: agm006016780 · Space group: C2/m (#12)

Basic Information

Formula
Nd8SnOs2
Alex-ID
agm006016780
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.71
ų
Cell a
5.6168
Å
Cell b
8.1295
Å
Cell c
8.1295
Å
α angle
112.15
°
β angle
97.33
°
γ angle
97.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8SnOs2
Nd
8.00 · 72.7%
Sn
1.00 · 9.1%
Os
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.1493
eV/atom
Corrected total energy
-66.2840
eV
Raw total energy
-66.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
11.1889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Nd3Os Nd5Sn2Os Nd

Computed at

2023-09-30 04:47:49

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: agm006016780).

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 agm006016780
data_agm006016780
_cell_length_a     5.61684
_cell_length_b     8.12952
_cell_length_c     8.12952
_cell_angle_alpha  112.15001
_cell_angle_beta   97.33082
_cell_angle_gamma  97.33083
_cell_volume       334.70998
_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 0.56994 0.32656 0.06764 1.00000
  Nd2 Nd 0.56994 0.06764 0.32656 1.00000
  Nd3 Nd 0.20298 0.38878 0.38878 1.00000
  Nd4 Nd 1.00000 0.25256 0.75321 1.00000
  Nd5 Nd 1.00000 0.75321 0.25256 1.00000
  Nd6 Nd 0.79723 0.61773 0.61773 1.00000
  Nd7 Nd 0.42981 0.93840 0.67943 1.00000
  Nd8 Nd 0.42981 0.67943 0.93840 1.00000
  Sn1 Sn 0.99961 0.00341 0.00341 1.00000
  Os1 Os 0.50017 0.69057 0.31565 1.00000
  Os2 Os 0.50017 0.31565 0.69057 1.00000
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