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Tb3DyMn4O12

Alexandria ALEX

Alex-ID: agm011667486 · Space group: Pm (#6)

Basic Information

Formula
Tb3DyMn4O12
Alex-ID
agm011667486
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
235.89
ų
Cell a
7.5003
Å
Cell b
5.3415
Å
Cell c
5.8880
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyMn4O12
Tb
3.00 · 15.0%
Dy
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-3.0315
eV/atom
Corrected total energy
-175.3066
eV
Raw total energy
-160.1557
eV

Electronic Structure

Indirect band gap
0.4494
eV
Direct band gap
0.4494
eV
DOS at Fermi level
0.0037
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

DyMnO3 TbMnO3

Computed at

2024-04-22 23:56:53.920566

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: agm011667486).

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 agm011667486
data_agm011667486
_cell_length_a     7.50027
_cell_length_b     5.34146
_cell_length_c     5.88805
_cell_angle_alpha  89.99087
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.88955
_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
  Tb1 Tb 0.50000 0.98151 0.08240 1.00000
  Tb2 Tb 0.00000 0.48144 0.41799 1.00000
  Tb3 Tb 0.00000 0.01861 0.91764 1.00000
  Dy1 Dy 0.50000 0.51867 0.58261 1.00000
  Mn1 Mn 0.74960 0.00009 0.50031 1.00000
  Mn2 Mn 0.25019 0.49982 0.99981 1.00000
  Mn3 Mn 0.25040 0.00009 0.50031 1.00000
  Mn4 Mn 0.74981 0.49982 0.99981 1.00000
  O1 O 0.80506 0.20112 0.17441 1.00000
  O2 O 0.19481 0.29856 0.67475 1.00000
  O3 O 0.30568 0.79811 0.82490 1.00000
  O4 O 0.69368 0.70092 0.32653 1.00000
  O5 O 0.69432 0.79811 0.82490 1.00000
  O6 O 0.30632 0.70092 0.32653 1.00000
  O7 O 0.19494 0.20112 0.17441 1.00000
  O8 O 0.80519 0.29856 0.67475 1.00000
  O9 O 0.50000 0.38371 0.95816 1.00000
  O10 O 0.50000 0.11861 0.45978 1.00000
  O11 O 0.00000 0.61608 0.04028 1.00000
  O12 O 0.00000 0.88414 0.53973 1.00000
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