Navigation

HEAS Data Platform · Materials Science Database

Ce2MgZrO6

Alexandria ALEX

Alex-ID: agm015845481 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2MgZrO6
Alex-ID
agm015845481
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.98
ų
Cell a
5.7362
Å
Cell b
5.7362
Å
Cell c
5.6922
Å
α angle
60.91
°
β angle
119.09
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgZrO6
Ce
2.00 · 20.0%
Mg
1.00 · 10.0%
Zr
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-3.5756
eV/atom
Corrected total energy
-87.5160
eV
Raw total energy
-83.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
13.9554
Total magnetisation
2.0017
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ce2Zr2O7 Ce6ZrO12 Zr5O2 MgO

Computed at

2024-10-28 14:37:45

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: agm015845481).

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 agm015845481
data_agm015845481
_cell_length_a     5.73625
_cell_length_b     5.73625
_cell_length_c     5.69219
_cell_angle_alpha  60.91106
_cell_angle_beta   119.08894
_cell_angle_gamma  120.23981
_cell_volume       133.98337
_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 0.25167 0.74833 0.77619 1.00000
  Ce2 Ce 0.74833 0.25167 0.22381 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.68396 0.82037 0.17944 1.00000
  O2 O 0.82037 0.68396 0.82056 1.00000
  O3 O 0.31604 0.17963 0.82056 1.00000
  O4 O 0.17963 0.31604 0.17944 1.00000
  O5 O 0.25386 0.74614 0.37423 1.00000
  O6 O 0.74614 0.25386 0.62577 1.00000
Get direct link