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NdSmErBiO7

Alexandria ALEX

Alex-ID: agm011293577 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NdSmErBiO7
Alex-ID
agm011293577
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
327.65
ų
Cell a
7.7310
Å
Cell b
7.7310
Å
Cell c
7.7310
Å
α angle
120.45
°
β angle
119.15
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmErBiO7
Nd
2.00 · 9.1%
Sm
2.00 · 9.1%
Er
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-3.1369
eV/atom
Corrected total energy
-174.3057
eV
Raw total energy
-164.4736
eV

Electronic Structure

Indirect band gap
0.9393
eV
Direct band gap
0.9504
eV
DOS at Fermi level
-0.0466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Nd2ErBiO7 Er6BiO12 NdBiO4 Bi4O7 Sm3BiO7

Computed at

2024-04-23 15:50:21.956247

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: agm011293577).

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 agm011293577
data_agm011293577
_cell_length_a     7.73096
_cell_length_b     7.73096
_cell_length_c     7.73096
_cell_angle_alpha  120.44725
_cell_angle_beta   119.15452
_cell_angle_gamma  90.34884
_cell_volume       327.65156
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.38134 0.13134 0.25000 1.00000
  O2 O 0.61866 0.86866 0.75000 1.00000
  O3 O 0.33165 0.58165 0.75000 1.00000
  O4 O 0.89659 0.14659 0.75000 1.00000
  O5 O 0.89668 0.58114 0.73165 1.00000
  O6 O 0.34949 0.16503 0.76835 1.00000
  O7 O 0.89668 0.16503 0.31554 1.00000
  O8 O 0.34949 0.58114 0.18446 1.00000
  O9 O 0.66835 0.41835 0.25000 1.00000
  O10 O 0.10341 0.85341 0.25000 1.00000
  O11 O 0.10332 0.41886 0.26835 1.00000
  O12 O 0.65051 0.83497 0.23165 1.00000
  O13 O 0.10332 0.83497 0.68446 1.00000
  O14 O 0.65051 0.41886 0.81554 1.00000
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