Navigation

HEAS Data Platform · Materials Science Database

Ce3Si7Ni3

Alexandria ALEX

Alex-ID: agm008409647 · Space group: Amm2 (#38)

Basic Information

Formula
Ce3Si7Ni3
Alex-ID
agm008409647
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
217.12
ų
Cell a
12.9706
Å
Cell b
12.9706
Å
Cell c
4.1458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si7Ni3
Ce
3.00 · 23.1%
Si
7.00 · 53.8%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7650
eV/atom
Corrected total energy
-83.0597
eV
Raw total energy
-83.0597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.2849
Total magnetisation
1.0423
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

Ce3Si7Ni3

Computed at

2024-12-12 04:28:14

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: agm008409647).

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 agm008409647
data_agm008409647
_cell_length_a     12.97062
_cell_length_b     12.97062
_cell_length_c     4.14576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.86275
_cell_volume       217.11832
_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 0.00125 0.99875 0.50000 1.00000
  Ce2 Ce 0.68719 0.31281 0.00000 1.00000
  Ce3 Ce 0.31818 0.68182 0.00000 1.00000
  Si1 Si 0.59360 0.40640 0.50000 1.00000
  Si2 Si 0.40879 0.59121 0.50000 1.00000
  Si3 Si 0.77587 0.22413 0.50000 1.00000
  Si4 Si 0.22531 0.77469 0.50000 1.00000
  Si5 Si 0.90802 0.09198 0.00000 1.00000
  Si6 Si 0.09447 0.90553 0.00000 1.00000
  Si7 Si 0.53779 0.46221 0.00000 1.00000
  Ni1 Ni 0.86536 0.13464 0.50000 1.00000
  Ni2 Ni 0.13368 0.86632 0.50000 1.00000
  Ni3 Ni 0.45076 0.54924 0.00000 1.00000
Get direct link