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Ce(MgPt)3

Alexandria ALEX

Alex-ID: agm005404166 · Space group: Pm-3n (#223)

Basic Information

Formula
Ce(MgPt)3
Alex-ID
agm005404166
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
348.90
ų
Cell a
7.0399
Å
Cell b
7.0399
Å
Cell c
7.0399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(MgPt)3
Mg
6.00 · 42.9%
Ce
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.7004
eV/atom
Formation energy
-0.1517
eV/atom
Corrected total energy
-60.0869
eV
Raw total energy
-60.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0858
Total magnetisation
2.5845
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Mg2Pt MgPt CePt

Computed at

2022-10-05 00:19:48

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: agm005404166).

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 agm005404166
data_agm005404166
_cell_length_a     7.03989
_cell_length_b     7.03989
_cell_length_c     7.03989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.89787
_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
  Mg1 Mg 0.25000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.25000 1.00000
  Mg3 Mg 0.50000 0.75000 0.00000 1.00000
  Mg4 Mg 0.75000 0.00000 0.50000 1.00000
  Mg5 Mg 0.00000 0.50000 0.75000 1.00000
  Mg6 Mg 0.50000 0.25000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.75000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.75000 1.00000
  Pt4 Pt 0.75000 0.50000 0.00000 1.00000
  Pt5 Pt 0.50000 0.00000 0.25000 1.00000
  Pt6 Pt 0.25000 0.50000 0.00000 1.00000
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