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Ce2Np3Os2

Alexandria ALEX

Alex-ID: agm009124803 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Np3Os2
Alex-ID
agm009124803
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
151.27
ų
Cell a
5.7626
Å
Cell b
5.5574
Å
Cell c
5.5288
Å
α angle
104.62
°
β angle
96.51
°
γ angle
114.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np3Os2
Ce
2.00 · 28.6%
Np
3.00 · 42.9%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
0.0782
eV/atom
Corrected total energy
-72.6021
eV
Raw total energy
-72.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.6501
Total magnetisation
0.9766
μB

Additional Information

Prototype ID

A2B2C3_1716_spg12

Decomposition

Ce4Os3 Np CeOs2

Computed at

2024-03-03 11:10:30.426859

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: agm009124803).

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 agm009124803
data_agm009124803
_cell_length_a     5.76264
_cell_length_b     5.55742
_cell_length_c     5.52883
_cell_angle_alpha  104.61544
_cell_angle_beta   96.50605
_cell_angle_gamma  114.35135
_cell_volume       151.27174
_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 0.21852 0.87409 0.63698 1.00000
  Ce2 Ce 0.78148 0.12591 0.36302 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.69070 0.50608 0.91548 1.00000
  Np3 Np 0.30930 0.49392 0.08452 1.00000
  Os1 Os 0.17552 0.93377 0.15046 1.00000
  Os2 Os 0.82448 0.06623 0.84954 1.00000
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