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Ba3La2CeFe2(NiO7)2

Alexandria ALEX

Alex-ID: agm010627474 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ba3La2CeFe2(NiO7)2
Alex-ID
agm010627474
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
334.99
ų
Cell a
3.9465
Å
Cell b
3.9465
Å
Cell c
21.5082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3La2CeFe2(NiO7)2
Ba
3.00 · 12.5%
La
2.00 · 8.3%
Ce
1.00 · 4.2%
Fe
2.00 · 8.3%
Ni
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-2.5805
eV/atom
Corrected total energy
-181.3962
eV
Raw total energy
-161.7701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.6135
Total magnetisation
-1.2596
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

LaO2 Ba8Fe8O21 Ba6La2Fe4O15 BaCeO3 La3FeO6 NiO

Computed at

2024-05-04 22:39:51.544167

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: agm010627474).

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 agm010627474
data_agm010627474
_cell_length_a     3.94653
_cell_length_b     3.94653
_cell_length_c     21.50819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.99258
_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 0.50000 0.75824 1.00000
  Ba2 Ba 0.00000 0.00000 0.24337 1.00000
  Ba3 Ba 0.50000 0.50000 0.56199 1.00000
  La1 La 0.00000 0.00000 0.42631 1.00000
  La2 La 0.50000 0.50000 0.94094 1.00000
  Ce1 Ce 0.00000 0.00000 0.06538 1.00000
  Fe1 Fe 0.00000 0.00000 0.66529 1.00000
  Fe2 Fe 0.50000 0.50000 0.34025 1.00000
  Ni1 Ni 0.00000 0.00000 0.84820 1.00000
  Ni2 Ni 0.50000 0.50000 0.15475 1.00000
  O1 O 0.00000 0.00000 0.75579 1.00000
  O2 O 0.50000 0.50000 0.24866 1.00000
  O3 O 0.50000 0.00000 0.65506 1.00000
  O4 O 0.00000 0.50000 0.65506 1.00000
  O5 O 0.00000 0.50000 0.34618 1.00000
  O6 O 0.50000 0.00000 0.34618 1.00000
  O7 O 0.00000 0.00000 0.52942 1.00000
  O8 O 0.50000 0.50000 0.43514 1.00000
  O9 O 0.50000 0.00000 0.00897 1.00000
  O10 O 0.00000 0.50000 0.00897 1.00000
  O11 O 0.50000 0.00000 0.86581 1.00000
  O12 O 0.00000 0.50000 0.86581 1.00000
  O13 O 0.00000 0.50000 0.13711 1.00000
  O14 O 0.50000 0.00000 0.13711 1.00000
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