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CeMn2CdO6

Alexandria ALEX

Alex-ID: agm004948754 · Space group: P1 (#1)

Basic Information

Formula
CeMn2CdO6
Alex-ID
agm004948754
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.84
ų
Cell a
5.5333
Å
Cell b
5.5017
Å
Cell c
5.7893
Å
α angle
59.08
°
β angle
59.11
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn2CdO6
Ce
1.00 · 10.0%
Mn
2.00 · 20.0%
Cd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-2.3700
eV/atom
Corrected total energy
-78.6461
eV
Raw total energy
-71.0707
eV

Electronic Structure

Indirect band gap
0.2059
eV
Direct band gap
0.2368
eV
DOS at Fermi level
0.4396
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Mn2CdO4 CeO2

Computed at

2022-07-30 17:40:20.754218

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: agm004948754).

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 agm004948754
data_agm004948754
_cell_length_a     5.53326
_cell_length_b     5.50172
_cell_length_c     5.78932
_cell_angle_alpha  59.07946
_cell_angle_beta   59.10592
_cell_angle_gamma  59.95067
_cell_volume       122.83995
_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 0.29653 0.29238 0.11591 1.00000
  Mn1 Mn 0.51751 0.51266 0.44946 1.00000
  Mn2 Mn 0.01383 0.01547 0.95223 1.00000
  Cd1 Cd 0.78915 0.78842 0.63328 1.00000
  O1 O 0.66817 0.23982 0.20584 1.00000
  O2 O 0.26096 0.85673 0.23893 1.00000
  O3 O 0.86920 0.66006 0.21890 1.00000
  O4 O 0.35178 0.75207 0.74775 1.00000
  O5 O 0.73005 0.18071 0.71525 1.00000
  O6 O 0.16442 0.36329 0.73767 1.00000
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