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CeNiPt

Alexandria ALEX

Alex-ID: agm005666432 · Space group: Imm2 (#44)

Basic Information

Formula
CeNiPt
Alex-ID
agm005666432
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
113.45
ų
Cell a
4.7046
Å
Cell b
5.4482
Å
Cell c
5.4482
Å
α angle
81.75
°
β angle
64.42
°
γ angle
64.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNiPt
Ce
2.00 · 33.3%
Ni
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3837
eV/atom
Formation energy
-0.4029
eV/atom
Corrected total energy
-38.0292
eV
Raw total energy
-38.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
4.5661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

CeNi2Pt CePt

Computed at

2023-06-17 22:21:06.247425

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: agm005666432).

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 agm005666432
data_agm005666432
_cell_length_a     4.70464
_cell_length_b     5.44815
_cell_length_c     5.44815
_cell_angle_alpha  81.75343
_cell_angle_beta   64.42036
_cell_angle_gamma  64.42036
_cell_volume       113.45347
_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 0.25683 0.15651 0.32983 1.00000
  Ce2 Ce 0.74317 0.67017 0.84349 1.00000
  Ni1 Ni 0.17586 0.58194 0.06634 1.00000
  Ni2 Ni 0.82414 0.93366 0.41806 1.00000
  Pt1 Pt 0.00000 0.09375 0.90625 1.00000
  Pt2 Pt 0.50000 0.52938 0.47062 1.00000
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