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Ba2Dy2MnNiO8

Alexandria ALEX

Alex-ID: agm010604382 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba2Dy2MnNiO8
Alex-ID
agm010604382
Elements
5
Sites
28
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
384.12
ų
Cell a
5.5002
Å
Cell b
5.5826
Å
Cell c
12.5099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Dy2MnNiO8
Ba
4.00 · 14.3%
Dy
4.00 · 14.3%
Mn
2.00 · 7.1%
Ni
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-2.7118
eV/atom
Corrected total energy
-211.2734
eV
Raw total energy
-192.3470
eV

Electronic Structure

Indirect band gap
0.9991
eV
Direct band gap
1.1222
eV
DOS at Fermi level
-0.0088
Total magnetisation
9.9870
μB

Additional Information

Prototype ID

ABC2D2E8_101_spg25

Decomposition

Ba5Dy8Ni4O21 Ba4Mn3O10 Dy2O3 NiO

Computed at

2024-06-01 00:38:33.763697

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: agm010604382).

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 agm010604382
data_agm010604382
_cell_length_a     5.50019
_cell_length_b     5.58257
_cell_length_c     12.50994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.12025
_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
  Ba1 Ba 0.00000 0.00000 0.84927 1.00000
  Ba2 Ba 0.50000 0.50000 0.15093 1.00000
  Ba3 Ba 0.50000 0.00000 0.64496 1.00000
  Ba4 Ba 0.50000 0.00000 0.35474 1.00000
  Dy1 Dy 0.00000 0.00000 0.13241 1.00000
  Dy2 Dy 0.50000 0.50000 0.86878 1.00000
  Dy3 Dy 0.00000 0.50000 0.63486 1.00000
  Dy4 Dy 0.00000 0.50000 0.36855 1.00000
  Mn1 Mn 0.50000 0.00000 0.99953 1.00000
  Mn2 Mn 0.50000 0.50000 0.50135 1.00000
  Ni1 Ni 0.00000 0.50000 0.99785 1.00000
  Ni2 Ni 0.00000 0.00000 0.49684 1.00000
  O1 O 0.23571 0.27724 0.50028 1.00000
  O2 O 0.76429 0.72276 0.50028 1.00000
  O3 O 0.76429 0.27724 0.50028 1.00000
  O4 O 0.23571 0.72276 0.50028 1.00000
  O5 O 0.00000 0.00000 0.65345 1.00000
  O6 O 0.00000 0.00000 0.30907 1.00000
  O7 O 0.50000 0.50000 0.35149 1.00000
  O8 O 0.50000 0.50000 0.68238 1.00000
  O9 O 0.00000 0.50000 0.81515 1.00000
  O10 O 0.00000 0.50000 0.18885 1.00000
  O11 O 0.50000 0.00000 0.84654 1.00000
  O12 O 0.50000 0.00000 0.15330 1.00000
  O13 O 0.25613 0.24757 0.99965 1.00000
  O14 O 0.74387 0.75243 0.99965 1.00000
  O15 O 0.74387 0.24757 0.99965 1.00000
  O16 O 0.25613 0.75243 0.99965 1.00000
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