Navigation

HEAS Data Platform · Materials Science Database

Ba2NdCu2OsO8

Alexandria ALEX

Alex-ID: agm010589151 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2NdCu2OsO8
Alex-ID
agm010589151
Elements
5
Sites
28
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
382.57
ų
Cell a
5.5764
Å
Cell b
5.5764
Å
Cell c
12.3029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NdCu2OsO8
Ba
4.00 · 14.3%
Nd
2.00 · 7.1%
Cu
4.00 · 14.3%
Os
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.2450
eV/atom
Corrected total energy
-198.5268
eV
Raw total energy
-187.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.4255
Total magnetisation
4.3149
μB

Additional Information

Prototype ID

ABC2D2E8_42_spg127

Decomposition

NdCuO2 Ba2OsO5 CuO

Computed at

2025-02-06 07:00:46

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: agm010589151).

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 agm010589151
data_agm010589151
_cell_length_a     5.57640
_cell_length_b     5.57640
_cell_length_c     12.30292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.57474
_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 0.50000 0.00000 0.80249 1.00000
  Ba2 Ba 0.00000 0.50000 0.19751 1.00000
  Ba3 Ba 0.50000 0.00000 0.19751 1.00000
  Ba4 Ba 0.00000 0.50000 0.80249 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.63158 1.00000
  Cu2 Cu 0.00000 0.00000 0.36842 1.00000
  Cu3 Cu 0.50000 0.50000 0.36842 1.00000
  Cu4 Cu 0.00000 0.00000 0.63158 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.84281 1.00000
  O2 O 0.00000 0.00000 0.15719 1.00000
  O3 O 0.50000 0.50000 0.15719 1.00000
  O4 O 0.00000 0.00000 0.84281 1.00000
  O5 O 0.79965 0.29965 0.00000 1.00000
  O6 O 0.20035 0.70035 0.00000 1.00000
  O7 O 0.29965 0.20035 0.00000 1.00000
  O8 O 0.70035 0.79965 0.00000 1.00000
  O9 O 0.74961 0.24961 0.37468 1.00000
  O10 O 0.25039 0.75039 0.37468 1.00000
  O11 O 0.24961 0.25039 0.62532 1.00000
  O12 O 0.75039 0.74961 0.62532 1.00000
  O13 O 0.25039 0.75039 0.62532 1.00000
  O14 O 0.74961 0.24961 0.62532 1.00000
  O15 O 0.75039 0.74961 0.37468 1.00000
  O16 O 0.24961 0.25039 0.37468 1.00000
Get direct link