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NdMg2BiO6

Alexandria ALEX

Alex-ID: agm004953301 · Space group: R3 (#146)

Basic Information

Formula
NdMg2BiO6
Alex-ID
agm004953301
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
129.64
ų
Cell a
5.5359
Å
Cell b
5.5358
Å
Cell c
5.8377
Å
α angle
61.69
°
β angle
61.69
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg2BiO6
Nd
1.00 · 10.0%
Mg
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.6383
eV/atom
Corrected total energy
-67.9744
eV
Raw total energy
-63.7607
eV

Electronic Structure

Indirect band gap
1.3486
eV
Direct band gap
1.6107
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NdBiO4 MgO

Computed at

2022-07-30 14:59:04.061473

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: agm004953301).

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 agm004953301
data_agm004953301
_cell_length_a     5.53590
_cell_length_b     5.53579
_cell_length_c     5.83773
_cell_angle_alpha  61.69396
_cell_angle_beta   61.69287
_cell_angle_gamma  59.99396
_cell_volume       129.63735
_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
  Nd1 Nd 0.79429 0.79433 0.61706 1.00000
  Mg1 Mg 0.52173 0.52174 0.43490 1.00000
  Mg2 Mg 0.01667 0.01668 0.95002 1.00000
  Bi1 Bi 0.31434 0.31433 0.05697 1.00000
  O1 O 0.61910 0.23727 0.23571 1.00000
  O2 O 0.23728 0.90786 0.23569 1.00000
  O3 O 0.90786 0.61909 0.23570 1.00000
  O4 O 0.36339 0.72574 0.74972 1.00000
  O5 O 0.72576 0.16115 0.74972 1.00000
  O6 O 0.16118 0.36339 0.74971 1.00000
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