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Ce2MgPtO6

Alexandria ALEX

Alex-ID: agm002229982 · Space group: P-1 (#2)

Basic Information

Formula
Ce2MgPtO6
Alex-ID
agm002229982
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.24
ų
Cell a
5.8979
Å
Cell b
5.4449
Å
Cell c
6.1875
Å
α angle
64.97
°
β angle
50.19
°
γ angle
65.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgPtO6
O
6.00 · 60.0%
Mg
1.00 · 10.0%
Ce
2.00 · 20.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-2.9415
eV/atom
Corrected total energy
-78.7144
eV
Raw total energy
-74.5007
eV

Electronic Structure

Indirect band gap
0.7809
eV
Direct band gap
0.8290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_32_spg12

Decomposition

Mg2PtO4 CeO2 Pt

Computed at

2018-07-13 09:51:35

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: agm002229982).

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 agm002229982
data_agm002229982
_cell_length_a     5.89789
_cell_length_b     5.44489
_cell_length_c     6.18750
_cell_angle_alpha  64.96785
_cell_angle_beta   50.18550
_cell_angle_gamma  65.39619
_cell_volume       135.23884
_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
  O1 O 0.45940 0.66082 0.16338 1.00000
  O2 O 0.85856 0.14273 0.33556 1.00000
  O3 O 0.12958 0.34333 0.67901 1.00000
  O4 O 0.54060 0.33918 0.83662 1.00000
  O5 O 0.87042 0.65667 0.32099 1.00000
  O6 O 0.14144 0.85727 0.66444 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.76338 0.74346 0.72365 1.00000
  Ce2 Ce 0.23662 0.25654 0.27635 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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