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Ce2Ni12SnP3

Alexandria ALEX

Alex-ID: agm004499404 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Ni12SnP3
Alex-ID
agm004499404
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.74
ų
Cell a
7.2051
Å
Cell b
7.2051
Å
Cell c
7.2051
Å
α angle
62.42
°
β angle
62.42
°
γ angle
62.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ni12SnP3
Ce
2.00 · 11.1%
Ni
12.00 · 66.7%
Sn
1.00 · 5.6%
P
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4610
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-103.4175
eV
Raw total energy
-103.4175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_105_spg166

Decomposition

Ce2Ni12P5 Ni3Sn CeNi5Sn CeNi5

Computed at

2022-06-20 21:57:40.871975

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: agm004499404).

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 agm004499404
data_agm004499404
_cell_length_a     7.20511
_cell_length_b     7.20511
_cell_length_c     7.20511
_cell_angle_alpha  62.41604
_cell_angle_beta   62.41604
_cell_angle_gamma  62.41604
_cell_volume       278.73761
_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 0.60855 0.60855 0.60855 1.00000
  Ce2 Ce 0.39145 0.39145 0.39145 1.00000
  Ni1 Ni 0.34878 0.34878 0.89151 1.00000
  Ni2 Ni 0.85509 0.85509 0.41073 1.00000
  Ni3 Ni 0.41073 0.85509 0.85509 1.00000
  Ni4 Ni 0.89151 0.34878 0.34878 1.00000
  Ni5 Ni 0.85509 0.41073 0.85509 1.00000
  Ni6 Ni 0.34878 0.89151 0.34878 1.00000
  Ni7 Ni 0.65122 0.65122 0.10849 1.00000
  Ni8 Ni 0.14491 0.14491 0.58927 1.00000
  Ni9 Ni 0.58927 0.14491 0.14491 1.00000
  Ni10 Ni 0.10849 0.65122 0.65122 1.00000
  Ni11 Ni 0.14491 0.58927 0.14491 1.00000
  Ni12 Ni 0.65122 0.10849 0.65122 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
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