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Ce3NpSi7

Alexandria ALEX

Alex-ID: agm005992507 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce3NpSi7
Alex-ID
agm005992507
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
454.87
ų
Cell a
4.2139
Å
Cell b
9.5369
Å
Cell c
11.6054
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NpSi7
Ce
6.00 · 27.3%
Np
2.00 · 9.1%
Si
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.4927
eV/atom
Corrected total energy
-148.2463
eV
Raw total energy
-148.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
44.5130
Total magnetisation
11.3046
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

CeSi2 NpSi

Computed at

2023-08-12 22:18:22.644763

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: agm005992507).

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 agm005992507
data_agm005992507
_cell_length_a     4.21387
_cell_length_b     9.53695
_cell_length_c     11.60541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.76327
_cell_volume       454.86820
_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 0.10601 0.21202 0.45539 1.00000
  Ce2 Ce 0.89399 0.78798 0.54461 1.00000
  Ce3 Ce 0.24177 0.48354 0.75000 1.00000
  Ce4 Ce 0.75823 0.51646 0.25000 1.00000
  Ce5 Ce 0.10601 0.21202 0.04461 1.00000
  Ce6 Ce 0.89399 0.78798 0.95539 1.00000
  Np1 Np 0.95862 0.91724 0.25000 1.00000
  Np2 Np 0.04138 0.08276 0.75000 1.00000
  Si1 Si 0.41179 0.82358 0.75000 1.00000
  Si2 Si 0.58821 0.17642 0.25000 1.00000
  Si3 Si 0.49501 0.99003 0.40148 1.00000
  Si4 Si 0.50499 0.00997 0.59852 1.00000
  Si5 Si 0.50499 0.00997 0.90148 1.00000
  Si6 Si 0.49501 0.99003 0.09852 1.00000
  Si7 Si 0.37022 0.74045 0.35140 1.00000
  Si8 Si 0.62978 0.25955 0.64860 1.00000
  Si9 Si 0.26793 0.53586 0.46415 1.00000
  Si10 Si 0.73207 0.46414 0.53585 1.00000
  Si11 Si 0.73207 0.46414 0.96415 1.00000
  Si12 Si 0.26793 0.53586 0.03585 1.00000
  Si13 Si 0.37022 0.74045 0.14860 1.00000
  Si14 Si 0.62978 0.25955 0.85140 1.00000
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