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Dy2MgMn4O8

Alexandria ALEX

Alex-ID: agm005265381 · Space group: I-4m2 (#119)

Basic Information

Formula
Dy2MgMn4O8
Alex-ID
agm005265381
Elements
4
Sites
15
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
219.87
ų
Cell a
6.2658
Å
Cell b
6.2658
Å
Cell c
7.1371
Å
α angle
63.99
°
β angle
63.99
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgMn4O8
Dy
2.00 · 13.3%
Mg
1.00 · 6.7%
Mn
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3561
eV/atom
Formation energy
-2.4298
eV/atom
Corrected total energy
-123.5924
eV
Raw total energy
-111.2507
eV

Electronic Structure

Indirect band gap
1.0224
eV
Direct band gap
1.0224
eV
DOS at Fermi level
-0.0069
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C4D8_136_spg1

Decomposition

MgO Dy2O3 MnO

Computed at

2023-05-07 00:00:03.488099

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: agm005265381).

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 agm005265381
data_agm005265381
_cell_length_a     6.26578
_cell_length_b     6.26578
_cell_length_c     7.13712
_cell_angle_alpha  63.98959
_cell_angle_beta   63.98959
_cell_angle_gamma  89.94766
_cell_volume       219.87065
_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 0.37665 0.62335 0.50000 1.00000
  Dy2 Dy 0.62385 0.37615 0.00000 1.00000
  Mg1 Mg 0.87267 0.12733 0.50000 1.00000
  Mn1 Mn 0.04651 0.03990 0.15641 1.00000
  Mn2 Mn 0.04971 0.55247 0.15013 1.00000
  Mn3 Mn 0.96010 0.95349 0.84359 1.00000
  Mn4 Mn 0.44753 0.95029 0.84987 1.00000
  O1 O 0.22455 0.25205 0.24396 1.00000
  O2 O 0.25097 0.75798 0.22903 1.00000
  O3 O 0.24202 0.74903 0.77097 1.00000
  O4 O 0.23991 0.22731 0.77409 1.00000
  O5 O 0.74644 0.21932 0.75813 1.00000
  O6 O 0.74795 0.77545 0.75604 1.00000
  O7 O 0.77269 0.76009 0.22591 1.00000
  O8 O 0.78068 0.25356 0.24187 1.00000
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