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CeNp(SnAu2)2

Alexandria ALEX

Alex-ID: agm047395874 · Space group: R-3m (#166)

Basic Information

Formula
CeNp(SnAu2)2
Alex-ID
agm047395874
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.81
ų
Cell a
8.7269
Å
Cell b
8.7269
Å
Cell c
8.7269
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp(SnAu2)2
Ce
1.00 · 12.5%
Np
1.00 · 12.5%
Sn
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.4425
eV/atom
Corrected total energy
-43.5301
eV
Raw total energy
-43.5301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2066
Total magnetisation
3.2548
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

CeSnAu2 Np3(SnAu2)2 NpAu2 SnAu

Computed at

2024-12-04 13:51:47

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: agm047395874).

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 agm047395874
data_agm047395874
_cell_length_a     8.72692
_cell_length_b     8.72692
_cell_length_c     8.72692
_cell_angle_alpha  33.54950
_cell_angle_beta   33.54950
_cell_angle_gamma  33.54950
_cell_volume       180.81394
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.24978 0.24978 0.24978 1.00000
  Sn2 Sn 0.75022 0.75022 0.75022 1.00000
  Au1 Au 0.62373 0.62373 0.62373 1.00000
  Au2 Au 0.12644 0.12644 0.12644 1.00000
  Au3 Au 0.87356 0.87356 0.87356 1.00000
  Au4 Au 0.37627 0.37627 0.37627 1.00000
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