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NdErInBiO7

Alexandria ALEX

Alex-ID: agm011365597 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NdErInBiO7
Alex-ID
agm011365597
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
313.25
ų
Cell a
7.6285
Å
Cell b
7.6285
Å
Cell c
7.6285
Å
α angle
121.07
°
β angle
119.16
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErInBiO7
Nd
2.00 · 9.1%
Er
2.00 · 9.1%
In
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-2.6764
eV/atom
Corrected total energy
-160.2676
eV
Raw total energy
-150.4355
eV

Electronic Structure

Indirect band gap
0.5584
eV
Direct band gap
0.5584
eV
DOS at Fermi level
-0.0896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Er6BiO12 ErBiO4 Nd2InBiO7 Bi4O7 In2O3

Computed at

2024-07-31 09:49:21.723389

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: agm011365597).

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 agm011365597
data_agm011365597
_cell_length_a     7.62847
_cell_length_b     7.62847
_cell_length_c     7.62847
_cell_angle_alpha  121.07228
_cell_angle_beta   119.15711
_cell_angle_gamma  89.80949
_cell_volume       313.24841
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.36734 0.61734 0.75000 1.00000
  O2 O 0.63266 0.38266 0.25000 1.00000
  O3 O 0.33840 0.08840 0.25000 1.00000
  O4 O 0.90076 0.65076 0.25000 1.00000
  O5 O 0.90541 0.09331 0.24632 1.00000
  O6 O 0.34699 0.65910 0.25368 1.00000
  O7 O 0.90541 0.65910 0.81210 1.00000
  O8 O 0.34699 0.09331 0.68790 1.00000
  O9 O 0.66160 0.91160 0.75000 1.00000
  O10 O 0.09924 0.34924 0.75000 1.00000
  O11 O 0.09459 0.90669 0.75368 1.00000
  O12 O 0.65301 0.34090 0.74632 1.00000
  O13 O 0.09459 0.34090 0.18790 1.00000
  O14 O 0.65301 0.90669 0.31210 1.00000
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