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Dy2Mn3Sb3O14

Alexandria ALEX

Alex-ID: agm005249117 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy2Mn3Sb3O14
Alex-ID
agm005249117
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.66
ų
Cell a
7.2701
Å
Cell b
7.2701
Å
Cell c
7.2474
Å
α angle
60.60
°
β angle
60.60
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mn3Sb3O14
Dy
2.00 · 9.1%
Mn
3.00 · 13.6%
Sb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-2.4590
eV/atom
Corrected total energy
-172.5961
eV
Raw total energy
-157.7215
eV

Electronic Structure

Indirect band gap
0.8943
eV
Direct band gap
1.0264
eV
DOS at Fermi level
-0.0159
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B3C3D14_1_spg166

Decomposition

Mn2O3 Dy3Mn2Sb3O14 Mn(SbO3)2 Mn3O4

Computed at

2023-05-09 03:30:20.627405

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: agm005249117).

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 agm005249117
data_agm005249117
_cell_length_a     7.27012
_cell_length_b     7.27012
_cell_length_c     7.24739
_cell_angle_alpha  60.59759
_cell_angle_beta   60.59759
_cell_angle_gamma  60.66697
_cell_volume       274.65983
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.92488 0.92488 0.82187 1.00000
  O2 O 0.33117 0.33117 0.40670 1.00000
  O3 O 0.34258 0.90684 0.42449 1.00000
  O4 O 0.91486 0.32902 0.83181 1.00000
  O5 O 0.32902 0.91486 0.83181 1.00000
  O6 O 0.90684 0.34258 0.42449 1.00000
  O7 O 0.07512 0.07512 0.17813 1.00000
  O8 O 0.66883 0.66883 0.59330 1.00000
  O9 O 0.65742 0.09316 0.57551 1.00000
  O10 O 0.08514 0.67098 0.16819 1.00000
  O11 O 0.67098 0.08514 0.16819 1.00000
  O12 O 0.09316 0.65742 0.57551 1.00000
  O13 O 0.62990 0.62990 0.11840 1.00000
  O14 O 0.37010 0.37010 0.88160 1.00000
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