Navigation

HEAS Data Platform · Materials Science Database

Dy2Mn(Se2O7)2

Alexandria ALEX

Alex-ID: agm010693090 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Dy2Mn(Se2O7)2
Alex-ID
agm010693090
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.38
ų
Cell a
5.5127
Å
Cell b
8.4218
Å
Cell c
8.5622
Å
α angle
112.77
°
β angle
106.04
°
γ angle
95.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mn(Se2O7)2
Dy
2.00 · 9.5%
Mn
1.00 · 4.8%
Se
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.0478
eV/atom
Corrected total energy
-144.7579
eV
Raw total energy
-133.2450
eV

Electronic Structure

Indirect band gap
3.2140
eV
Direct band gap
3.2193
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

Mn3Se3O10 Dy2Se3O10 Dy2(SeO4)3

Computed at

2025-01-26 23:47:58

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: agm010693090).

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 agm010693090
data_agm010693090
_cell_length_a     5.51267
_cell_length_b     8.42176
_cell_length_c     8.56223
_cell_angle_alpha  112.76733
_cell_angle_beta   106.04263
_cell_angle_gamma  95.82852
_cell_volume       342.37785
_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
  Dy1 Dy 0.18760 0.72712 0.02726 1.00000
  Dy2 Dy 0.81240 0.27288 0.97274 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.86882 0.72763 0.30293 1.00000
  Se2 Se 0.13118 0.27237 0.69707 1.00000
  Se3 Se 0.60202 0.78302 0.77241 1.00000
  Se4 Se 0.39798 0.21698 0.22759 1.00000
  O1 O 0.85149 0.68551 0.77814 1.00000
  O2 O 0.14851 0.31449 0.22186 1.00000
  O3 O 0.47040 0.77891 0.57035 1.00000
  O4 O 0.52960 0.22109 0.42965 1.00000
  O5 O 0.38320 0.67002 0.81599 1.00000
  O6 O 0.61680 0.32998 0.18401 1.00000
  O7 O 0.71232 0.99073 0.93333 1.00000
  O8 O 0.28768 0.00927 0.06667 1.00000
  O9 O 0.85175 0.57678 0.08958 1.00000
  O10 O 0.14825 0.42322 0.91042 1.00000
  O11 O 0.58939 0.80409 0.25676 1.00000
  O12 O 0.41061 0.19591 0.74324 1.00000
  O13 O 0.10505 0.88766 0.31005 1.00000
  O14 O 0.89495 0.11234 0.68995 1.00000
Get direct link