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Ca2Np(SiAu4)3

Alexandria ALEX

Alex-ID: agm004496451 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Np(SiAu4)3
Alex-ID
agm004496451
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
410.13
ų
Cell a
7.8558
Å
Cell b
7.8558
Å
Cell c
7.8558
Å
α angle
69.40
°
β angle
69.40
°
γ angle
69.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Np(SiAu4)3
Ca
2.00 · 11.1%
Np
1.00 · 5.6%
Si
3.00 · 16.7%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2773
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-74.0061
eV
Raw total energy
-74.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5403
Total magnetisation
4.3157
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

CaAu5 Np(SiAu2)2 CaSiAu3

Computed at

2022-06-20 23:09:43.574449

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: agm004496451).

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 agm004496451
data_agm004496451
_cell_length_a     7.85579
_cell_length_b     7.85579
_cell_length_c     7.85579
_cell_angle_alpha  69.39636
_cell_angle_beta   69.39636
_cell_angle_gamma  69.39636
_cell_volume       410.12927
_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
  Ca1 Ca 0.59220 0.59220 0.59220 1.00000
  Ca2 Ca 0.40780 0.40780 0.40780 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.30160 0.30160 0.84812 1.00000
  Au2 Au 0.84078 0.84078 0.40562 1.00000
  Au3 Au 0.40562 0.84078 0.84078 1.00000
  Au4 Au 0.84812 0.30160 0.30160 1.00000
  Au5 Au 0.84078 0.40562 0.84078 1.00000
  Au6 Au 0.30160 0.84812 0.30160 1.00000
  Au7 Au 0.69840 0.69840 0.15188 1.00000
  Au8 Au 0.15922 0.15922 0.59438 1.00000
  Au9 Au 0.59438 0.15922 0.15922 1.00000
  Au10 Au 0.15188 0.69840 0.69840 1.00000
  Au11 Au 0.15922 0.59438 0.15922 1.00000
  Au12 Au 0.69840 0.15188 0.69840 1.00000
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