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MnGe(BiO3)2

Alexandria ALEX

Alex-ID: agm078367299 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MnGe(BiO3)2
Alex-ID
agm078367299
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
305.54
ų
Cell a
7.4201
Å
Cell b
7.4201
Å
Cell c
5.5629
Å
α angle
87.23
°
β angle
92.77
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGe(BiO3)2
Mn
2.00 · 10.0%
Ge
2.00 · 10.0%
Bi
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.8802
eV/atom
Corrected total energy
-140.1996
eV
Raw total energy
-128.4104
eV

Electronic Structure

Indirect band gap
2.2027
eV
Direct band gap
2.2750
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Ge3(BiO3)4 Bi2O3 Mn2GeO4

Computed at

2025-03-01 17:54:29

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: agm078367299).

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 agm078367299
data_agm078367299
_cell_length_a     7.42011
_cell_length_b     7.42011
_cell_length_c     5.56285
_cell_angle_alpha  87.23333
_cell_angle_beta   92.76667
_cell_angle_gamma  90.83869
_cell_volume       305.54262
_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
  Mn1 Mn 0.60400 0.60400 0.75000 1.00000
  Mn2 Mn 0.39600 0.39600 0.25000 1.00000
  Ge1 Ge 0.83893 0.83893 0.25000 1.00000
  Ge2 Ge 0.16107 0.16107 0.75000 1.00000
  Bi1 Bi 0.65036 0.13952 0.71579 1.00000
  Bi2 Bi 0.34964 0.86048 0.28421 1.00000
  Bi3 Bi 0.13952 0.65036 0.78421 1.00000
  Bi4 Bi 0.86048 0.34964 0.21579 1.00000
  O1 O 0.67442 0.81339 0.47292 1.00000
  O2 O 0.32558 0.18661 0.52708 1.00000
  O3 O 0.81339 0.67442 0.02708 1.00000
  O4 O 0.18661 0.32558 0.97292 1.00000
  O5 O 0.80381 0.05885 0.11095 1.00000
  O6 O 0.19619 0.94115 0.88905 1.00000
  O7 O 0.05885 0.80381 0.38905 1.00000
  O8 O 0.94115 0.19619 0.61095 1.00000
  O9 O 0.35239 0.61847 0.53560 1.00000
  O10 O 0.64761 0.38153 0.46440 1.00000
  O11 O 0.61847 0.35239 0.96440 1.00000
  O12 O 0.38153 0.64761 0.03560 1.00000
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