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LaMnFe3(BiO4)3

Alexandria ALEX

Alex-ID: agm005227486 · Space group: Cm (#8)

Basic Information

Formula
LaMnFe3(BiO4)3
Alex-ID
agm005227486
Elements
5
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
244.95
ų
Cell a
5.6080
Å
Cell b
5.6080
Å
Cell c
9.7272
Å
α angle
72.25
°
β angle
72.25
°
γ angle
58.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMnFe3(BiO4)3
La
1.00 · 5.0%
Mn
1.00 · 5.0%
Fe
3.00 · 15.0%
Bi
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-1.9470
eV/atom
Corrected total energy
-149.5659
eV
Raw total energy
-131.2586
eV

Electronic Structure

Indirect band gap
0.9464
eV
Direct band gap
0.9464
eV
DOS at Fermi level
-0.0574
Total magnetisation
4.9956
μB

Additional Information

Prototype ID

ABC3D3E12_26_spg8

Decomposition

FeBiO3 Mn(FeO2)2 LaFeO3 MnFeBiO5 Bi2O3

Computed at

2023-05-08 08:23:11.522374

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: agm005227486).

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 agm005227486
data_agm005227486
_cell_length_a     5.60799
_cell_length_b     5.60799
_cell_length_c     9.72723
_cell_angle_alpha  72.25459
_cell_angle_beta   72.25459
_cell_angle_gamma  58.72370
_cell_volume       244.94987
_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
  La1 La 0.37535 0.37535 0.37699 1.00000
  Mn1 Mn 0.75175 0.75175 0.25106 1.00000
  Fe1 Fe 0.49694 0.49694 0.99866 1.00000
  Fe2 Fe 0.00192 0.00192 0.50371 1.00000
  Fe3 Fe 0.24810 0.24810 0.74933 1.00000
  Bi1 Bi 0.64007 0.64007 0.61722 1.00000
  Bi2 Bi 0.13595 0.13595 0.10984 1.00000
  Bi3 Bi 0.85528 0.85528 0.88985 1.00000
  O1 O 0.08177 0.08177 0.66813 1.00000
  O2 O 0.57244 0.57244 0.15963 1.00000
  O3 O 0.41875 0.41875 0.83500 1.00000
  O4 O 0.93399 0.93399 0.33005 1.00000
  O5 O 0.59936 0.09419 0.59970 1.00000
  O6 O 0.09419 0.59054 0.09969 1.00000
  O7 O 0.40614 0.89405 0.90327 1.00000
  O8 O 0.89496 0.41425 0.40261 1.00000
  O9 O 0.09419 0.59936 0.59970 1.00000
  O10 O 0.59054 0.09419 0.09969 1.00000
  O11 O 0.89405 0.40614 0.90327 1.00000
  O12 O 0.41425 0.89496 0.40261 1.00000
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