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Ba3La3Ni2PtO12

Alexandria ALEX

Alex-ID: agm010809846 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba3La3Ni2PtO12
Alex-ID
agm010809846
Elements
5
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
312.26
ų
Cell a
7.1056
Å
Cell b
7.1056
Å
Cell c
10.5928
Å
α angle
56.62
°
β angle
123.38
°
γ angle
133.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3La3Ni2PtO12
Ba
3.00 · 14.3%
La
3.00 · 14.3%
Ni
2.00 · 9.5%
Pt
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-2.5736
eV/atom
Corrected total energy
-151.7508
eV
Raw total energy
-138.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
12.5149
Total magnetisation
2.9839
μB

Additional Information

Prototype ID

AB2C3D3E12_2_spg8

Decomposition

Ba3La2Ni2PtO10 Ba2LaPtO6 Ba3La2Ni3O10 NiO La2O3

Computed at

2025-03-29 18:52:05

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: agm010809846).

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 agm010809846
data_agm010809846
_cell_length_a     7.10559
_cell_length_b     7.10559
_cell_length_c     10.59280
_cell_angle_alpha  56.62145
_cell_angle_beta   123.37855
_cell_angle_gamma  133.15200
_cell_volume       312.26418
_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 0.68684 0.31316 0.66551 1.00000
  Ba2 Ba 0.35763 0.64237 0.00020 1.00000
  Ba3 Ba 0.64586 0.35414 0.00067 1.00000
  La1 La 0.03564 0.96436 0.34911 1.00000
  La2 La 0.31402 0.68598 0.34981 1.00000
  La3 La 0.95848 0.04152 0.64785 1.00000
  Ni1 Ni 0.65313 0.34687 0.33365 1.00000
  Ni2 Ni 0.32543 0.67457 0.66084 1.00000
  Pt1 Pt 0.00434 0.99566 0.00233 1.00000
  O1 O 0.86442 0.13558 0.36270 1.00000
  O2 O 0.15227 0.84773 0.98312 1.00000
  O3 O 0.47409 0.52591 0.63520 1.00000
  O4 O 0.14480 0.85520 0.64840 1.00000
  O5 O 0.48825 0.51175 0.32894 1.00000
  O6 O 0.85997 0.14003 0.02870 1.00000
  O7 O 0.33735 0.13277 0.18117 1.00000
  O8 O 0.67865 0.83898 0.82736 1.00000
  O9 O 0.99712 0.50614 0.49292 1.00000
  O10 O 0.49386 0.00288 0.49292 1.00000
  O11 O 0.86723 0.66265 0.18117 1.00000
  O12 O 0.16102 0.32135 0.82736 1.00000
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