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Nd3Tm3Sn2Os

Alexandria ALEX

Alex-ID: agm034856964 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Nd3Tm3Sn2Os
Alex-ID
agm034856964
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
255.14
ų
Cell a
8.1618
Å
Cell b
8.1618
Å
Cell c
4.4226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm3Sn2Os
Nd
3.00 · 33.3%
Tm
3.00 · 33.3%
Sn
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5452
eV/atom
Corrected total energy
-51.8738
eV
Raw total energy
-51.8738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Nd3Tm3Sn2Os

Computed at

2025-03-07 13:33:44

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: agm034856964).

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 agm034856964
data_agm034856964
_cell_length_a     8.16175
_cell_length_b     8.16175
_cell_length_c     4.42264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.14050
_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 0.39875 0.39875 0.50000 1.00000
  Nd2 Nd 0.60125 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.60125 0.50000 1.00000
  Tm1 Tm 0.00000 0.23419 0.00000 1.00000
  Tm2 Tm 0.23419 0.00000 0.00000 1.00000
  Tm3 Tm 0.76581 0.76581 0.00000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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