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Nd3Os7W2

Alexandria ALEX

Alex-ID: agm101780765 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Os7W2
Alex-ID
agm101780765
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.39
ų
Cell a
9.0780
Å
Cell b
9.0780
Å
Cell c
9.0780
Å
α angle
35.50
°
β angle
35.50
°
γ angle
35.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Os7W2
Nd
3.00 · 25.0%
Os
7.00 · 58.3%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-118.8503
eV
Raw total energy
-118.8503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_87_spg166

Decomposition

Os3W NdOs2 W

Computed at

2025-05-17 04:34:23

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: agm101780765).

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 agm101780765
data_agm101780765
_cell_length_a     9.07796
_cell_length_b     9.07796
_cell_length_c     9.07796
_cell_angle_alpha  35.49511
_cell_angle_beta   35.49511
_cell_angle_gamma  35.49511
_cell_volume       225.38867
_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 0.85872 0.85872 0.85872 1.00000
  Nd3 Nd 0.14128 0.14128 0.14128 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.41256 0.41256 0.92711 1.00000
  Os3 Os 0.92711 0.41256 0.41256 1.00000
  Os4 Os 0.41256 0.92711 0.41256 1.00000
  Os5 Os 0.58744 0.58744 0.07289 1.00000
  Os6 Os 0.58744 0.07289 0.58744 1.00000
  Os7 Os 0.07289 0.58744 0.58744 1.00000
  W1 W 0.66162 0.66162 0.66162 1.00000
  W2 W 0.33838 0.33838 0.33838 1.00000
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