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Ca5La4In(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010343732 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ca5La4In(Ni2O9)2
Alex-ID
agm010343732
Elements
5
Sites
32
Space group
Cm (#8)
Crystal system
monoclinic
Volume
453.48
ų
Cell a
14.7104
Å
Cell b
14.7104
Å
Cell c
5.6380
Å
α angle
90.04
°
β angle
90.04
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5La4In(Ni2O9)2
Ca
5.00 · 15.6%
La
4.00 · 12.5%
In
1.00 · 3.1%
Ni
4.00 · 12.5%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-2.5680
eV/atom
Corrected total energy
-227.0502
eV
Raw total energy
-205.7530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.2966
Total magnetisation
5.0726
μB

Additional Information

Prototype ID

AB4C4D5E18_2_spg65

Decomposition

LaO2 CaIn2O4 CaO La2O3 NiO

Computed at

2024-06-24 11:34:41.685112

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: agm010343732).

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 agm010343732
data_agm010343732
_cell_length_a     14.71038
_cell_length_b     14.71038
_cell_length_c     5.63799
_cell_angle_alpha  90.03591
_cell_angle_beta   90.03591
_cell_angle_gamma  158.17992
_cell_volume       453.47567
_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
  Ca1 Ca 0.05364 0.89262 0.53211 1.00000
  Ca2 Ca 0.54808 0.38733 0.97068 1.00000
  Ca3 Ca 0.38733 0.54808 0.97068 1.00000
  Ca4 Ca 0.89262 0.05364 0.53211 1.00000
  Ca5 Ca 0.94348 0.94348 0.05075 1.00000
  La1 La 0.29606 0.70481 0.99575 1.00000
  La2 La 0.70481 0.29606 0.99575 1.00000
  La3 La 0.20344 0.79481 0.50120 1.00000
  La4 La 0.79481 0.20344 0.50120 1.00000
  In1 In 0.43367 0.43367 0.44165 1.00000
  Ni1 Ni 0.12559 0.86295 0.99979 1.00000
  Ni2 Ni 0.62625 0.36601 0.49900 1.00000
  Ni3 Ni 0.36601 0.62625 0.49900 1.00000
  Ni4 Ni 0.86295 0.12559 0.99979 1.00000
  O1 O 0.11816 0.98292 0.92962 1.00000
  O2 O 0.61640 0.49065 0.57366 1.00000
  O3 O 0.49065 0.61640 0.57366 1.00000
  O4 O 0.98292 0.11816 0.92962 1.00000
  O5 O 0.37350 0.10282 0.25951 1.00000
  O6 O 0.89810 0.60903 0.74413 1.00000
  O7 O 0.87352 0.59936 0.24036 1.00000
  O8 O 0.40202 0.11220 0.74911 1.00000
  O9 O 0.10282 0.37350 0.25951 1.00000
  O10 O 0.60903 0.89810 0.74413 1.00000
  O11 O 0.59936 0.87352 0.24036 1.00000
  O12 O 0.11220 0.40202 0.74911 1.00000
  O13 O 0.50040 0.00147 0.24845 1.00000
  O14 O 0.99721 0.49769 0.74860 1.00000
  O15 O 0.00147 0.50040 0.24845 1.00000
  O16 O 0.49769 0.99721 0.74860 1.00000
  O17 O 0.53214 0.53214 0.08109 1.00000
  O18 O 0.05476 0.05476 0.44236 1.00000
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