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Ce2MnTe2(SeO7)2

Alexandria ALEX

Alex-ID: agm010688802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce2MnTe2(SeO7)2
Alex-ID
agm010688802
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.49
ų
Cell a
5.7294
Å
Cell b
8.7223
Å
Cell c
8.4903
Å
α angle
113.49
°
β angle
94.77
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MnTe2(SeO7)2
Ce
2.00 · 9.5%
Mn
1.00 · 4.8%
Te
2.00 · 9.5%
Se
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-2.0570
eV/atom
Corrected total energy
-146.9138
eV
Raw total energy
-135.4008
eV

Electronic Structure

Indirect band gap
0.1056
eV
Direct band gap
0.1157
eV
DOS at Fermi level
9.0536
Total magnetisation
7.0594
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Mn2TeO6 Ce(SeO3)2 CeO2 TeO2

Computed at

2025-02-18 02:47:15

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: agm010688802).

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 agm010688802
data_agm010688802
_cell_length_a     5.72938
_cell_length_b     8.72228
_cell_length_c     8.49025
_cell_angle_alpha  113.49186
_cell_angle_beta   94.77360
_cell_angle_gamma  107.67250
_cell_volume       360.48762
_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 0.82711 0.97426 0.26679 1.00000
  Ce2 Ce 0.17289 0.02574 0.73321 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.12219 0.66379 0.26222 1.00000
  Te2 Te 0.87781 0.33621 0.73778 1.00000
  Se1 Se 0.42114 0.24164 0.23290 1.00000
  Se2 Se 0.57886 0.75836 0.76710 1.00000
  O1 O 0.18947 0.24683 0.34116 1.00000
  O2 O 0.81053 0.75317 0.65884 1.00000
  O3 O 0.55340 0.43623 0.22336 1.00000
  O4 O 0.44660 0.56377 0.77664 1.00000
  O5 O 0.64068 0.20253 0.33865 1.00000
  O6 O 0.35932 0.79747 0.66135 1.00000
  O7 O 0.28820 0.06973 0.02979 1.00000
  O8 O 0.71180 0.93027 0.97021 1.00000
  O9 O 0.13466 0.89634 0.42037 1.00000
  O10 O 0.86534 0.10366 0.57963 1.00000
  O11 O 0.42891 0.73727 0.19300 1.00000
  O12 O 0.57109 0.26273 0.80700 1.00000
  O13 O 0.89544 0.66551 0.08530 1.00000
  O14 O 0.10456 0.33449 0.91470 1.00000
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