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TbYMnBiO7

Alexandria ALEX

Alex-ID: agm011237705 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbYMnBiO7
Alex-ID
agm011237705
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
292.37
ų
Cell a
7.4540
Å
Cell b
7.4540
Å
Cell c
7.4540
Å
α angle
121.57
°
β angle
118.53
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYMnBiO7
Tb
2.00 · 9.1%
Y
2.00 · 9.1%
Mn
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-2.7070
eV/atom
Corrected total energy
-177.2615
eV
Raw total energy
-164.0677
eV

Electronic Structure

Indirect band gap
0.0365
eV
Direct band gap
0.0586
eV
DOS at Fermi level
1.6034
Total magnetisation
7.9947
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Tb3BiO7 Y2Mn2O7 Bi4O7

Computed at

2025-03-02 00:15:40

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: agm011237705).

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 agm011237705
data_agm011237705
_cell_length_a     7.45396
_cell_length_b     7.45396
_cell_length_c     7.45396
_cell_angle_alpha  121.57380
_cell_angle_beta   118.52646
_cell_angle_gamma  89.93348
_cell_volume       292.36929
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.87000 0.12000 0.75000 1.00000
  O2 O 0.13000 0.88000 0.25000 1.00000
  O3 O 0.84777 0.59777 0.25000 1.00000
  O4 O 0.42686 0.17686 0.25000 1.00000
  O5 O 0.83710 0.15116 0.24289 1.00000
  O6 O 0.40827 0.59421 0.25711 1.00000
  O7 O 0.83710 0.59421 0.68594 1.00000
  O8 O 0.40827 0.15116 0.81406 1.00000
  O9 O 0.15223 0.40223 0.75000 1.00000
  O10 O 0.57314 0.82314 0.75000 1.00000
  O11 O 0.16290 0.84884 0.75711 1.00000
  O12 O 0.59173 0.40579 0.74289 1.00000
  O13 O 0.16290 0.40579 0.31406 1.00000
  O14 O 0.59173 0.84884 0.18594 1.00000
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