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NaEr3Mn2(BiO7)2

Alexandria ALEX

Alex-ID: agm010754334 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaEr3Mn2(BiO7)2
Alex-ID
agm010754334
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.12
ų
Cell a
7.3137
Å
Cell b
7.3137
Å
Cell c
7.2913
Å
α angle
60.43
°
β angle
60.43
°
γ angle
61.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr3Mn2(BiO7)2
Na
1.00 · 4.5%
Er
3.00 · 13.6%
Mn
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-2.4608
eV/atom
Corrected total energy
-164.6608
eV
Raw total energy
-151.4670
eV

Electronic Structure

Indirect band gap
0.8761
eV
Direct band gap
0.9120
eV
DOS at Fermi level
-0.0581
Total magnetisation
5.9096
μB

Additional Information

Prototype ID

AB2C2D3E14_8_spg12

Decomposition

Er6BiO12 Er2Mn2O7 NaBiO3 Bi4O7 NaO4

Computed at

2024-06-24 11:32:33.190121

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: agm010754334).

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 agm010754334
data_agm010754334
_cell_length_a     7.31372
_cell_length_b     7.31372
_cell_length_c     7.29133
_cell_angle_alpha  60.43078
_cell_angle_beta   60.43078
_cell_angle_gamma  61.24718
_cell_volume       280.12149
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.56386 0.56386 0.68574 1.00000
  O2 O 0.14919 0.14919 0.10955 1.00000
  O3 O 0.57414 0.18135 0.64874 1.00000
  O4 O 0.18256 0.56118 0.10338 1.00000
  O5 O 0.56118 0.18256 0.10338 1.00000
  O6 O 0.18135 0.57414 0.64874 1.00000
  O7 O 0.43614 0.43614 0.31426 1.00000
  O8 O 0.85081 0.85081 0.89045 1.00000
  O9 O 0.42586 0.81865 0.35126 1.00000
  O10 O 0.81744 0.43882 0.89662 1.00000
  O11 O 0.43882 0.81744 0.89662 1.00000
  O12 O 0.81865 0.42586 0.35126 1.00000
  O13 O 0.86169 0.86169 0.40769 1.00000
  O14 O 0.13831 0.13831 0.59231 1.00000
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