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BaNd2IO8

Alexandria ALEX

Alex-ID: agm004904697 · Space group: P2/m (#10)

Basic Information

Formula
BaNd2IO8
Alex-ID
agm004904697
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
172.70
ų
Cell a
5.3735
Å
Cell b
4.6447
Å
Cell c
7.2980
Å
α angle
71.47
°
β angle
90.29
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNd2IO8
Ba
1.00 · 8.3%
Nd
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-2.4663
eV/atom
Corrected total energy
-82.2790
eV
Raw total energy
-76.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1796
eV
DOS at Fermi level
1.3495
Total magnetisation
0.2113
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

BaNdIO6 NdO2

Computed at

2023-01-03 05:58:08.176346

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: agm004904697).

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 agm004904697
data_agm004904697
_cell_length_a     5.37349
_cell_length_b     4.64473
_cell_length_c     7.29802
_cell_angle_alpha  71.47061
_cell_angle_beta   90.28678
_cell_angle_gamma  90.55157
_cell_volume       172.69632
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50202 0.36881 0.78481 1.00000
  Nd2 Nd 0.49798 0.63119 0.21519 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00126 0.66052 0.23400 1.00000
  O2 O 0.73964 0.82956 0.88930 1.00000
  O3 O 0.74079 0.16353 0.11135 1.00000
  O4 O 0.99874 0.33948 0.76600 1.00000
  O5 O 0.26036 0.17044 0.11070 1.00000
  O6 O 0.25921 0.83647 0.88865 1.00000
  O7 O 0.49969 0.75646 0.49709 1.00000
  O8 O 0.50031 0.24354 0.50291 1.00000
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