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YMn(BiO3)2

Alexandria ALEX

Alex-ID: agm004948293 · Space group: P1 (#1)

Basic Information

Formula
YMn(BiO3)2
Alex-ID
agm004948293
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.77
ų
Cell a
6.0242
Å
Cell b
5.6368
Å
Cell c
6.1014
Å
α angle
62.56
°
β angle
57.97
°
γ angle
62.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn(BiO3)2
Y
1.00 · 10.0%
Mn
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-2.2617
eV/atom
Corrected total energy
-75.7610
eV
Raw total energy
-69.8664
eV

Electronic Structure

Indirect band gap
1.4151
eV
Direct band gap
1.5389
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.9927
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

YMnO3 Bi2O3

Computed at

2022-07-30 18:36:51.177317

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: agm004948293).

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 agm004948293
data_agm004948293
_cell_length_a     6.02421
_cell_length_b     5.63682
_cell_length_c     6.10143
_cell_angle_alpha  62.55950
_cell_angle_beta   57.97377
_cell_angle_gamma  62.01384
_cell_volume       148.76718
_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
  Y1 Y 0.81652 0.79772 0.57575 1.00000
  Mn1 Mn 0.31352 0.32627 0.04569 1.00000
  Bi1 Bi 0.53648 0.50455 0.41603 1.00000
  Bi2 Bi 0.03703 0.02524 0.92665 1.00000
  O1 O 0.61066 0.15831 0.26840 1.00000
  O2 O 0.16188 0.00787 0.22376 1.00000
  O3 O 0.98642 0.57762 0.25465 1.00000
  O4 O 0.45036 0.65306 0.80207 1.00000
  O5 O 0.63277 0.14481 0.75857 1.00000
  O6 O 0.11594 0.46613 0.74362 1.00000
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