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CeNi5SnGe2

Alexandria ALEX

Alex-ID: agm005168339 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeNi5SnGe2
Alex-ID
agm005168339
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
154.56
ų
Cell a
3.7378
Å
Cell b
3.7378
Å
Cell c
11.0627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNi5SnGe2
Ce
1.00 · 11.1%
Ni
5.00 · 55.6%
Sn
1.00 · 11.1%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2742
eV/atom
Formation energy
-0.2033
eV/atom
Corrected total energy
-49.9210
eV
Raw total energy
-49.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8174
Total magnetisation
0.6328
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ni3Sn2 CeNi5Sn Ni3Ge Ce(NiGe)2

Computed at

2023-01-16 15:12:36.903112

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: agm005168339).

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 agm005168339
data_agm005168339
_cell_length_a     3.73781
_cell_length_b     3.73781
_cell_length_c     11.06271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.55962
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.16601 1.00000
  Ni2 Ni 0.50000 0.00000 0.16601 1.00000
  Ni3 Ni 0.00000 0.50000 0.83399 1.00000
  Ni4 Ni 0.50000 0.00000 0.83399 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.29240 1.00000
  Ge2 Ge 0.50000 0.50000 0.70760 1.00000
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