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TbMn3Cr4O12

Alexandria ALEX

Alex-ID: agm042940313 · Space group: Im-3 (#204)

Basic Information

Formula
TbMn3Cr4O12
Alex-ID
agm042940313
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
209.71
ų
Cell a
6.4826
Å
Cell b
6.4826
Å
Cell c
6.4826
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn3Cr4O12
Tb
1.00 · 5.0%
Mn
3.00 · 15.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-2.4263
eV/atom
Corrected total energy
-178.6585
eV
Raw total energy
-157.1364
eV

Electronic Structure

Indirect band gap
1.4592
eV
Direct band gap
1.4592
eV
DOS at Fermi level
-0.0001
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

TbMn2O5 MnCr2O4 Cr2O3

Computed at

2024-12-31 14:13:38

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: agm042940313).

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 agm042940313
data_agm042940313
_cell_length_a     6.48259
_cell_length_b     6.48259
_cell_length_c     6.48259
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       209.71237
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.82682 0.13135 0.30452 1.00000
  O2 O 0.17318 0.86865 0.69548 1.00000
  O3 O 0.82682 0.52230 0.69548 1.00000
  O4 O 0.69548 0.17318 0.86865 1.00000
  O5 O 0.13135 0.30452 0.82682 1.00000
  O6 O 0.47770 0.30452 0.17318 1.00000
  O7 O 0.30452 0.17318 0.47770 1.00000
  O8 O 0.86865 0.69548 0.17318 1.00000
  O9 O 0.17318 0.47770 0.30452 1.00000
  O10 O 0.30452 0.82682 0.13135 1.00000
  O11 O 0.52230 0.69548 0.82682 1.00000
  O12 O 0.69548 0.82682 0.52230 1.00000
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