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Ce7NdOs3

Alexandria ALEX

Alex-ID: agm012930008 · Space group: Cm (#8)

Basic Information

Formula
Ce7NdOs3
Alex-ID
agm012930008
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
265.34
ų
Cell a
7.0848
Å
Cell b
7.0848
Å
Cell c
5.7216
Å
α angle
74.74
°
β angle
74.74
°
γ angle
92.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7NdOs3
Ce
7.00 · 63.6%
Nd
1.00 · 9.1%
Os
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-80.4449
eV
Raw total energy
-80.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_648_spg8

Decomposition

Ce7Os3 Nd

Computed at

2024-06-24 11:22:00.151296

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: agm012930008).

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 agm012930008
data_agm012930008
_cell_length_a     7.08482
_cell_length_b     7.08482
_cell_length_c     5.72160
_cell_angle_alpha  74.74168
_cell_angle_beta   74.74168
_cell_angle_gamma  92.48079
_cell_volume       265.34163
_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
  Ce1 Ce 0.38823 0.38823 0.37500 1.00000
  Ce2 Ce 0.25233 0.25233 0.90891 1.00000
  Ce3 Ce 0.90460 0.90460 0.27048 1.00000
  Ce4 Ce 0.74865 0.22099 0.93134 1.00000
  Ce5 Ce 0.22099 0.74865 0.93134 1.00000
  Ce6 Ce 0.90862 0.39819 0.29812 1.00000
  Ce7 Ce 0.39819 0.90862 0.29812 1.00000
  Nd1 Nd 0.71654 0.71654 0.87083 1.00000
  Os1 Os 0.05904 0.05904 0.59932 1.00000
  Os2 Os 0.07911 0.59257 0.59311 1.00000
  Os3 Os 0.59257 0.07911 0.59311 1.00000
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