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Mn2Ni(Se2O7)2

Alexandria ALEX

Alex-ID: agm010688740 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mn2Ni(Se2O7)2
Alex-ID
agm010688740
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
333.22
ų
Cell a
5.2478
Å
Cell b
7.4686
Å
Cell c
9.1020
Å
α angle
100.20
°
β angle
92.36
°
γ angle
107.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni(Se2O7)2
Mn
2.00 · 9.5%
Ni
1.00 · 4.8%
Se
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-1.1560
eV/atom
Corrected total energy
-131.7753
eV
Raw total energy
-116.4175
eV

Electronic Structure

Indirect band gap
0.3602
eV
Direct band gap
0.4959
eV
DOS at Fermi level
0.2972
Total magnetisation
6.0244
μB

Additional Information

Prototype ID

AB2C4D14_59_spg2

Decomposition

Mn(SeO3)2 MnSeO4 NiSeO4

Computed at

2024-05-05 04:07:10.065830

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: agm010688740).

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 agm010688740
data_agm010688740
_cell_length_a     5.24785
_cell_length_b     7.46860
_cell_length_c     9.10198
_cell_angle_alpha  100.20491
_cell_angle_beta   92.36456
_cell_angle_gamma  107.46099
_cell_volume       333.22381
_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
  Mn1 Mn 0.28317 0.82120 0.54460 1.00000
  Mn2 Mn 0.71683 0.17880 0.45540 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.19403 0.18088 0.20454 1.00000
  Se2 Se 0.80597 0.81912 0.79546 1.00000
  Se3 Se 0.70423 0.70520 0.33884 1.00000
  Se4 Se 0.29577 0.29480 0.66116 1.00000
  O1 O 0.02891 0.85327 0.40149 1.00000
  O2 O 0.97109 0.14673 0.59851 1.00000
  O3 O 0.16654 0.56624 0.46819 1.00000
  O4 O 0.83346 0.43376 0.53181 1.00000
  O5 O 0.53309 0.88405 0.38636 1.00000
  O6 O 0.46691 0.11595 0.61364 1.00000
  O7 O 0.72508 0.71184 0.15300 1.00000
  O8 O 0.27492 0.28816 0.84700 1.00000
  O9 O 0.27489 0.39800 0.15352 1.00000
  O10 O 0.72511 0.60200 0.84648 1.00000
  O11 O 0.89068 0.17940 0.27629 1.00000
  O12 O 0.10932 0.82060 0.72371 1.00000
  O13 O 0.41530 0.23988 0.36547 1.00000
  O14 O 0.58470 0.76012 0.63453 1.00000
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