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DyHoMn2O7

Alexandria ALEX

Alex-ID: agm021663676 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyHoMn2O7
Alex-ID
agm021663676
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
251.82
ų
Cell a
7.0882
Å
Cell b
7.0882
Å
Cell c
7.0882
Å
α angle
120.01
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoMn2O7
Dy
2.00 · 9.1%
Ho
2.00 · 9.1%
Mn
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.8941
eV/atom
Corrected total energy
-188.1283
eV
Raw total energy
-171.5728
eV

Electronic Structure

Indirect band gap
0.8895
eV
Direct band gap
0.9869
eV
DOS at Fermi level
-0.0438
Total magnetisation
11.9366
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Ho2Mn2O7 Dy2Mn2O7

Computed at

2025-03-02 00:01:59

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: agm021663676).

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 agm021663676
data_agm021663676
_cell_length_a     7.08819
_cell_length_b     7.08819
_cell_length_c     7.08819
_cell_angle_alpha  120.00991
_cell_angle_beta   119.99203
_cell_angle_gamma  89.99833
_cell_volume       251.81639
_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
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 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
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.33071 0.58071 0.75000 1.00000
  O2 O 0.91927 0.16927 0.75000 1.00000
  O3 O 0.33079 0.16931 0.75060 1.00000
  O4 O 0.91870 0.58019 0.74940 1.00000
  O5 O 0.91870 0.16931 0.33851 1.00000
  O6 O 0.33079 0.58019 0.16149 1.00000
  O7 O 0.66929 0.41929 0.25000 1.00000
  O8 O 0.08073 0.83073 0.25000 1.00000
  O9 O 0.66921 0.83069 0.24940 1.00000
  O10 O 0.08130 0.41981 0.25060 1.00000
  O11 O 0.08130 0.83069 0.66149 1.00000
  O12 O 0.66921 0.41981 0.83851 1.00000
  O13 O 0.62390 0.87390 0.75000 1.00000
  O14 O 0.37610 0.12610 0.25000 1.00000
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