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Dy2MnSnO7

Alexandria ALEX

Alex-ID: agm022064542 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Dy2MnSnO7
Alex-ID
agm022064542
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
270.75
ų
Cell a
7.2596
Å
Cell b
7.2596
Å
Cell c
7.2596
Å
α angle
120.13
°
β angle
119.76
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MnSnO7
Dy
4.00 · 18.2%
Mn
2.00 · 9.1%
Sn
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.9558
eV/atom
Corrected total energy
-179.2015
eV
Raw total energy
-166.0077
eV

Electronic Structure

Indirect band gap
0.9277
eV
Direct band gap
1.2435
eV
DOS at Fermi level
-0.0389
Total magnetisation
5.9533
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Dy2Sn2O7 Dy2Mn2O7

Computed at

2025-04-01 12:21:43

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: agm022064542).

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 agm022064542
data_agm022064542
_cell_length_a     7.25959
_cell_length_b     7.25959
_cell_length_c     7.25959
_cell_angle_alpha  120.13403
_cell_angle_beta   119.75747
_cell_angle_gamma  90.09430
_cell_volume       270.75137
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.62399 0.87399 0.75000 1.00000
  O2 O 0.37601 0.12601 0.25000 1.00000
  O3 O 0.34416 0.57811 0.16958 1.00000
  O4 O 0.34416 0.17458 0.76605 1.00000
  O5 O 0.32327 0.57327 0.75000 1.00000
  O6 O 0.90853 0.17458 0.33042 1.00000
  O7 O 0.90853 0.57811 0.73395 1.00000
  O8 O 0.90375 0.15375 0.75000 1.00000
  O9 O 0.65584 0.42189 0.83042 1.00000
  O10 O 0.65584 0.82542 0.23395 1.00000
  O11 O 0.67673 0.42673 0.25000 1.00000
  O12 O 0.09147 0.82542 0.66958 1.00000
  O13 O 0.09147 0.42189 0.26605 1.00000
  O14 O 0.09625 0.84625 0.25000 1.00000
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