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Ba3CeMn2(FeO6)2

Alexandria ALEX

Alex-ID: agm011023908 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ba3CeMn2(FeO6)2
Alex-ID
agm011023908
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
252.16
ų
Cell a
5.6507
Å
Cell b
5.6539
Å
Cell c
7.8926
Å
α angle
89.91
°
β angle
89.94
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CeMn2(FeO6)2
Ba
3.00 · 15.0%
Ce
1.00 · 5.0%
Mn
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-2.5460
eV/atom
Corrected total energy
-157.3859
eV
Raw total energy
-140.1307
eV

Electronic Structure

Indirect band gap
0.6179
eV
Direct band gap
0.7414
eV
DOS at Fermi level
-0.2018
Total magnetisation
15.9480
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba4CeMn3O12 Ba(FeO2)2 CeO2 Fe2O3

Computed at

2024-06-24 11:35:37.142399

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: agm011023908).

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 agm011023908
data_agm011023908
_cell_length_a     5.65072
_cell_length_b     5.65393
_cell_length_c     7.89257
_cell_angle_alpha  89.91083
_cell_angle_beta   89.94189
_cell_angle_gamma  90.21600
_cell_volume       252.15618
_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
  Ba1 Ba 0.49386 0.50537 0.74993 1.00000
  Ba2 Ba 0.99967 0.00041 0.74988 1.00000
  Ba3 Ba 0.50266 0.49642 0.25003 1.00000
  Ce1 Ce 0.02700 0.96792 0.24978 1.00000
  Mn1 Mn 0.00023 0.49931 0.49526 1.00000
  Mn2 Mn 0.50022 0.00017 0.00492 1.00000
  Fe1 Fe 0.99814 0.49374 0.99893 1.00000
  Fe2 Fe 0.50481 0.00283 0.50094 1.00000
  O1 O 0.76174 0.75708 0.48218 1.00000
  O2 O 0.76606 0.22484 0.03736 1.00000
  O3 O 0.24613 0.24110 0.01241 1.00000
  O4 O 0.23676 0.75654 0.50003 1.00000
  O5 O 0.23890 0.24971 0.48598 1.00000
  O6 O 0.24313 0.76383 0.00006 1.00000
  O7 O 0.75235 0.76298 0.01911 1.00000
  O8 O 0.77464 0.23473 0.46321 1.00000
  O9 O 0.51282 0.01360 0.75481 1.00000
  O10 O 0.98243 0.49000 0.74524 1.00000
  O11 O 0.44311 0.98747 0.24822 1.00000
  O12 O 0.01531 0.55194 0.25171 1.00000
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