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Ce2(NiPt)5

Alexandria ALEX

Alex-ID: agm003372953 · Space group: Pmmm (#47)

Basic Information

Formula
Ce2(NiPt)5
Alex-ID
agm003372953
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
196.22
ų
Cell a
4.2667
Å
Cell b
5.0739
Å
Cell c
9.0640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(NiPt)5
Ce
2.00 · 16.7%
Ni
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.5708
eV/atom
Corrected total energy
-78.0774
eV
Raw total energy
-78.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
13.2917
Total magnetisation
1.6364
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

CeNi3Pt2 CePt3 Ni

Computed at

2022-02-08 20:37:13.724959

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: agm003372953).

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 agm003372953
data_agm003372953
_cell_length_a     4.26666
_cell_length_b     5.07387
_cell_length_c     9.06401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.22186
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74885 0.25762 1.00000
  Ni3 Ni 0.50000 0.25115 0.74238 1.00000
  Ni4 Ni 0.50000 0.25115 0.25762 1.00000
  Ni5 Ni 0.50000 0.74885 0.74238 1.00000
  Pt1 Pt 0.00000 0.50000 0.33539 1.00000
  Pt2 Pt 0.00000 0.00000 0.82047 1.00000
  Pt3 Pt 0.00000 0.00000 0.17953 1.00000
  Pt4 Pt 0.00000 0.50000 0.66461 1.00000
  Pt5 Pt 0.50000 0.00000 0.00000 1.00000
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