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CeMn2O4

Alexandria ALEX

Alex-ID: agm005883014 · Space group: C2/m (#12)

Basic Information

Formula
CeMn2O4
Alex-ID
agm005883014
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.88
ų
Cell a
3.6751
Å
Cell b
6.0514
Å
Cell c
5.4477
Å
α angle
74.63
°
β angle
90.00
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn2O4
Ce
1.00 · 14.3%
Mn
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-2.7467
eV/atom
Corrected total energy
-63.3328
eV
Raw total energy
-57.1620
eV

Electronic Structure

Indirect band gap
0.9232
eV
Direct band gap
0.9833
eV
DOS at Fermi level
-0.0339
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C4_2804_spg12

Decomposition

CeO2 MnO

Computed at

2023-10-14 08:46:43

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: agm005883014).

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 agm005883014
data_agm005883014
_cell_length_a     3.67513
_cell_length_b     6.05141
_cell_length_c     5.44769
_cell_angle_alpha  74.63422
_cell_angle_beta   89.99856
_cell_angle_gamma  72.32353
_cell_volume       110.88135
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.64360 0.71273 0.52243 1.00000
  Mn2 Mn 0.35640 0.28727 0.47757 1.00000
  O1 O 0.83644 0.32715 0.66253 1.00000
  O2 O 0.16356 0.67285 0.33747 1.00000
  O3 O 0.54875 0.90249 0.79108 1.00000
  O4 O 0.45125 0.09751 0.20892 1.00000
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