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HEAS Data Platform · Materials Science Database

Ce3NiSn3Rh2

Alexandria ALEX

Alex-ID: agm034408837 · Space group: P-62m (#189)

Basic Information

Formula
Ce3NiSn3Rh2
Alex-ID
agm034408837
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
195.29
ų
Cell a
7.5002
Å
Cell b
7.5002
Å
Cell c
4.0086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NiSn3Rh2
Ce
3.00 · 33.3%
Ni
1.00 · 11.1%
Sn
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.7973
eV/atom
Corrected total energy
-57.4722
eV
Raw total energy
-57.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6441
Total magnetisation
1.5382
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

CeSnRh CeNiSn

Computed at

2024-12-11 03:17:34

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: agm034408837).

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 agm034408837
data_agm034408837
_cell_length_a     7.50024
_cell_length_b     7.50024
_cell_length_c     4.00856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.28526
_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 0.58649 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.58649 0.50000 1.00000
  Ce3 Ce 0.41351 0.41351 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.75408 0.75408 0.00000 1.00000
  Sn2 Sn 0.00000 0.24592 0.00000 1.00000
  Sn3 Sn 0.24592 0.00000 0.00000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
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