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HEAS Data Platform · Materials Science Database

ErMn2BiO6

Alexandria ALEX

Alex-ID: agm004953530 · Space group: R3 (#146)

Basic Information

Formula
ErMn2BiO6
Alex-ID
agm004953530
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
124.40
ų
Cell a
5.5434
Å
Cell b
5.5434
Å
Cell c
5.6651
Å
α angle
60.71
°
β angle
60.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMn2BiO6
Er
1.00 · 10.0%
Mn
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-2.3910
eV/atom
Corrected total energy
-80.4419
eV
Raw total energy
-72.8665
eV

Electronic Structure

Indirect band gap
0.3508
eV
Direct band gap
0.5098
eV
DOS at Fermi level
0.2994
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

ErMnO3 Mn3O4 Mn2BiO5 Bi2O3

Computed at

2022-07-30 16:57:11.843038

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: agm004953530).

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 agm004953530
data_agm004953530
_cell_length_a     5.54338
_cell_length_b     5.54339
_cell_length_c     5.66515
_cell_angle_alpha  60.70750
_cell_angle_beta   60.70737
_cell_angle_gamma  59.99898
_cell_volume       124.39559
_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
  Er1 Er 0.80001 0.80001 0.59997 1.00000
  Mn1 Mn 0.51496 0.51495 0.45513 1.00000
  Mn2 Mn 0.01936 0.01936 0.94192 1.00000
  Bi1 Bi 0.29543 0.29543 0.11369 1.00000
  O1 O 0.67888 0.24620 0.23916 1.00000
  O2 O 0.24620 0.83575 0.23918 1.00000
  O3 O 0.83575 0.67889 0.23917 1.00000
  O4 O 0.38061 0.72773 0.72900 1.00000
  O5 O 0.72773 0.16267 0.72898 1.00000
  O6 O 0.16267 0.38061 0.72899 1.00000
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