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Ce2Mn(Se2O7)2

Alexandria ALEX

Alex-ID: agm010692256 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce2Mn(Se2O7)2
Alex-ID
agm010692256
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
362.69
ų
Cell a
5.6187
Å
Cell b
8.5619
Å
Cell c
8.7709
Å
α angle
113.39
°
β angle
106.59
°
γ angle
94.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mn(Se2O7)2
Ce
2.00 · 9.5%
Mn
1.00 · 4.8%
Se
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-1.9892
eV/atom
Corrected total energy
-146.1875
eV
Raw total energy
-134.6746
eV

Electronic Structure

Indirect band gap
0.1377
eV
Direct band gap
0.1449
eV
DOS at Fermi level
8.9606
Total magnetisation
7.0280
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

MnSeO4 CeO2 Ce(SeO3)2

Computed at

2025-03-12 04:34:23

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: agm010692256).

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 agm010692256
data_agm010692256
_cell_length_a     5.61874
_cell_length_b     8.56195
_cell_length_c     8.77093
_cell_angle_alpha  113.39496
_cell_angle_beta   106.58862
_cell_angle_gamma  94.20137
_cell_volume       362.68972
_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 0.19490 0.72862 0.02189 1.00000
  Ce2 Ce 0.80510 0.27138 0.97811 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.88113 0.73934 0.31020 1.00000
  Se2 Se 0.11887 0.26066 0.68980 1.00000
  Se3 Se 0.59892 0.77509 0.75846 1.00000
  Se4 Se 0.40108 0.22491 0.24154 1.00000
  O1 O 0.84369 0.67441 0.76271 1.00000
  O2 O 0.15631 0.32559 0.23729 1.00000
  O3 O 0.47372 0.77969 0.56398 1.00000
  O4 O 0.52628 0.22031 0.43602 1.00000
  O5 O 0.38137 0.66752 0.79856 1.00000
  O6 O 0.61863 0.33248 0.20144 1.00000
  O7 O 0.70883 0.97771 0.92327 1.00000
  O8 O 0.29117 0.02229 0.07673 1.00000
  O9 O 0.85039 0.58563 0.09841 1.00000
  O10 O 0.14961 0.41437 0.90159 1.00000
  O11 O 0.60448 0.81701 0.26666 1.00000
  O12 O 0.39552 0.18299 0.73334 1.00000
  O13 O 0.10896 0.89319 0.31636 1.00000
  O14 O 0.89104 0.10681 0.68364 1.00000
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