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Ba2NdInO5

Alexandria ALEX

Alex-ID: agm005151071 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2NdInO5
Alex-ID
agm005151071
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
321.85
ų
Cell a
3.6933
Å
Cell b
7.6433
Å
Cell c
11.7492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NdInO5
Ba
4.00 · 22.2%
Nd
2.00 · 11.1%
In
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-2.8619
eV/atom
Corrected total energy
-123.8711
eV
Raw total energy
-116.8482
eV

Electronic Structure

Indirect band gap
2.2159
eV
Direct band gap
2.2159
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

BaNd2O4 Ba3In2O6

Computed at

2023-01-17 12:22:32.716317

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: agm005151071).

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 agm005151071
data_agm005151071
_cell_length_a     3.69331
_cell_length_b     7.64333
_cell_length_c     11.74925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.98118
_cell_volume       321.84566
_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
  Ba1 Ba 0.86015 0.72030 0.79440 1.00000
  Ba2 Ba 0.10380 0.20760 0.69277 1.00000
  Ba3 Ba 0.13985 0.27970 0.29440 1.00000
  Ba4 Ba 0.89620 0.79240 0.19277 1.00000
  Nd1 Nd 0.78272 0.56544 0.51328 1.00000
  Nd2 Nd 0.21728 0.43456 0.01328 1.00000
  In1 In 0.52193 0.04385 0.95938 1.00000
  In2 In 0.47807 0.95615 0.45938 1.00000
  O1 O 0.37437 0.74874 0.99872 1.00000
  O2 O 0.67956 0.35913 0.88990 1.00000
  O3 O 0.49190 0.98380 0.78559 1.00000
  O4 O 0.27954 0.55907 0.64699 1.00000
  O5 O 0.94891 0.89782 0.54293 1.00000
  O6 O 0.62563 0.25126 0.49872 1.00000
  O7 O 0.32044 0.64087 0.38990 1.00000
  O8 O 0.50810 0.01620 0.28559 1.00000
  O9 O 0.72046 0.44093 0.14699 1.00000
  O10 O 0.05109 0.10218 0.04293 1.00000
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