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Ba2SrNd2Ni2RhO10

Alexandria ALEX

Alex-ID: agm010359526 · Space group: C2/m (#12)

Basic Information

Formula
Ba2SrNd2Ni2RhO10
Alex-ID
agm010359526
Elements
6
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.86
ų
Cell a
7.0622
Å
Cell b
7.0622
Å
Cell c
7.4094
Å
α angle
75.83
°
β angle
104.17
°
γ angle
130.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrNd2Ni2RhO10
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Nd
2.00 · 11.1%
Ni
2.00 · 11.1%
Rh
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.4820
eV/atom
Corrected total energy
-128.2573
eV
Raw total energy
-116.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
7.4328
Total magnetisation
2.9210
μB

Additional Information

Prototype ID

ABC2D2E2F10_6_spg12

Decomposition

Ba3NdRh2O9 Sr4RhO6 Ba3Nd2Ni2RhO10 NiO Ba9(RhO3)8 Nd2O3

Computed at

2025-02-27 16:46:00

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: agm010359526).

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 agm010359526
data_agm010359526
_cell_length_a     7.06220
_cell_length_b     7.06220
_cell_length_c     7.40945
_cell_angle_alpha  75.82781
_cell_angle_beta   104.17219
_cell_angle_gamma  130.68562
_cell_volume       269.86416
_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 0.35626 0.64374 0.98633 1.00000
  Ba2 Ba 0.64374 0.35626 0.01367 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.81405 0.18595 0.62794 1.00000
  Nd2 Nd 0.18595 0.81405 0.37206 1.00000
  Ni1 Ni 0.90282 0.09718 0.27352 1.00000
  Ni2 Ni 0.09718 0.90282 0.72648 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21083 0.25132 0.78497 1.00000
  O2 O 0.78917 0.74868 0.21503 1.00000
  O3 O 0.25132 0.21083 0.21503 1.00000
  O4 O 0.74868 0.78917 0.78497 1.00000
  O5 O 0.84096 0.15904 0.98611 1.00000
  O6 O 0.15904 0.84096 0.01389 1.00000
  O7 O 0.93484 0.58501 0.62801 1.00000
  O8 O 0.06516 0.41499 0.37199 1.00000
  O9 O 0.58501 0.93484 0.37199 1.00000
  O10 O 0.41499 0.06516 0.62801 1.00000
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