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Sr3TbMn4O12

Alexandria ALEX

Alex-ID: agm010774716 · Space group: Pm (#6)

Basic Information

Formula
Sr3TbMn4O12
Alex-ID
agm010774716
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
233.81
ų
Cell a
7.7898
Å
Cell b
5.4673
Å
Cell c
5.4901
Å
α angle
89.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3TbMn4O12
Sr
3.00 · 15.0%
Tb
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-2.6073
eV/atom
Corrected total energy
-158.0232
eV
Raw total energy
-142.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
2.4144
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C4D12_98_spg2

Decomposition

SrMnO3 TbMn2O5 Sr7Mn4O15

Computed at

2024-03-07 09:41:01.298334

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: agm010774716).

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 agm010774716
data_agm010774716
_cell_length_a     7.78977
_cell_length_b     5.46733
_cell_length_c     5.49011
_cell_angle_alpha  89.46198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.80900
_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
  Sr1 Sr 0.50000 0.49226 0.52425 1.00000
  Sr2 Sr 0.50000 0.00359 0.01639 1.00000
  Sr3 Sr 0.00000 0.50216 0.47768 1.00000
  Tb1 Tb 0.00000 0.99520 0.94985 1.00000
  Mn1 Mn 0.24921 0.00081 0.49416 1.00000
  Mn2 Mn 0.75147 0.49816 0.00075 1.00000
  Mn3 Mn 0.75079 0.00081 0.49416 1.00000
  Mn4 Mn 0.24853 0.49816 0.00075 1.00000
  O1 O 0.21190 0.73289 0.73373 1.00000
  O2 O 0.79227 0.78990 0.21104 1.00000
  O3 O 0.72567 0.28323 0.28312 1.00000
  O4 O 0.26416 0.21709 0.78353 1.00000
  O5 O 0.27433 0.28323 0.28312 1.00000
  O6 O 0.73584 0.21709 0.78353 1.00000
  O7 O 0.78810 0.73289 0.73373 1.00000
  O8 O 0.20773 0.78990 0.21104 1.00000
  O9 O 0.50000 0.54436 0.99529 1.00000
  O10 O 0.50000 0.95010 0.49677 1.00000
  O11 O 0.00000 0.42173 0.00499 1.00000
  O12 O 0.00000 0.04668 0.52226 1.00000
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