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Ba4Ce3SmNb2(NiO5)4

Alexandria ALEX

Alex-ID: agm010341456 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba4Ce3SmNb2(NiO5)4
Alex-ID
agm010341456
Elements
6
Sites
34
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
467.48
ų
Cell a
14.7435
Å
Cell b
14.7435
Å
Cell c
5.6846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ce3SmNb2(NiO5)4
Ba
4.00 · 11.8%
Ce
3.00 · 8.8%
Sm
1.00 · 2.9%
Nb
2.00 · 5.9%
Ni
4.00 · 11.8%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-2.8722
eV/atom
Corrected total energy
-270.3089
eV
Raw total energy
-247.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
11.1371
Total magnetisation
9.0831
μB

Additional Information

Prototype ID

AB2C3D4E4F20_0_spg38

Decomposition

BaCeO3 Ce3Sm4O12 CeO2 Ba3Nb2NiO9 Ni NiO

Computed at

2024-08-24 23:56:49.646656

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: agm010341456).

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 agm010341456
data_agm010341456
_cell_length_a     14.74346
_cell_length_b     14.74346
_cell_length_c     5.68465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.77045
_cell_volume       467.47599
_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 0.08089 0.91911 0.00000 1.00000
  Ba2 Ba 0.58118 0.41882 0.50000 1.00000
  Ba3 Ba 0.41986 0.58014 0.50000 1.00000
  Ba4 Ba 0.91984 0.08016 0.00000 1.00000
  Ce1 Ce 0.20549 0.79451 0.00000 1.00000
  Ce2 Ce 0.79386 0.20614 0.00000 1.00000
  Ce3 Ce 0.29387 0.70613 0.50000 1.00000
  Sm1 Sm 0.70528 0.29472 0.50000 1.00000
  Nb1 Nb 0.50002 0.49998 0.00000 1.00000
  Nb2 Nb 0.00004 0.99996 0.50000 1.00000
  Ni1 Ni 0.14079 0.85921 0.50000 1.00000
  Ni2 Ni 0.64078 0.35922 0.00000 1.00000
  Ni3 Ni 0.35911 0.64089 0.00000 1.00000
  Ni4 Ni 0.85928 0.14072 0.50000 1.00000
  O1 O 0.00396 0.50255 0.75325 1.00000
  O2 O 0.49745 0.99604 0.24675 1.00000
  O3 O 0.49745 0.99604 0.75325 1.00000
  O4 O 0.00396 0.50255 0.24675 1.00000
  O5 O 0.90436 0.59962 0.75199 1.00000
  O6 O 0.40038 0.09564 0.24801 1.00000
  O7 O 0.40038 0.09564 0.75199 1.00000
  O8 O 0.90436 0.59962 0.24801 1.00000
  O9 O 0.59748 0.90279 0.74987 1.00000
  O10 O 0.09721 0.40252 0.25013 1.00000
  O11 O 0.09721 0.40252 0.74987 1.00000
  O12 O 0.59748 0.90279 0.25013 1.00000
  O13 O 0.06893 0.93107 0.50000 1.00000
  O14 O 0.56892 0.43108 0.00000 1.00000
  O15 O 0.43061 0.56939 0.00000 1.00000
  O16 O 0.93066 0.06934 0.50000 1.00000
  O17 O 0.74963 0.75025 0.74995 1.00000
  O18 O 0.24975 0.25037 0.25005 1.00000
  O19 O 0.74963 0.75025 0.25005 1.00000
  O20 O 0.24975 0.25037 0.74995 1.00000
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