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Ba2CaHo2Fe3(NiO7)2

Alexandria ALEX

Alex-ID: agm010242541 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ba2CaHo2Fe3(NiO7)2
Alex-ID
agm010242541
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
330.98
ų
Cell a
3.9289
Å
Cell b
3.9289
Å
Cell c
21.4419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaHo2Fe3(NiO7)2
Ba
2.00 · 8.3%
Ca
1.00 · 4.2%
Ho
2.00 · 8.3%
Fe
3.00 · 12.5%
Ni
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.4579
eV/atom
Formation energy
-1.9624
eV/atom
Corrected total energy
-168.4731
eV
Raw total energy
-146.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.5242
Total magnetisation
-2.7626
μB

Additional Information

Prototype ID

AB2C2D2E3F14_4_spg99

Decomposition

BaO4 Ba5Ca8Fe4O21 Ba3Fe2NiO9 Ca(FeO2)2 Ho2O3 NiO

Computed at

2024-05-31 08:32:32.289242

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: agm010242541).

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 agm010242541
data_agm010242541
_cell_length_a     3.92888
_cell_length_b     3.92888
_cell_length_c     21.44192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.97941
_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 0.00000 0.00000 0.85272 1.00000
  Ba2 Ba 0.00000 0.00000 0.54947 1.00000
  Ca1 Ca 0.00000 0.00000 0.20930 1.00000
  Ho1 Ho 0.00000 0.00000 0.03114 1.00000
  Ho2 Ho 0.00000 0.00000 0.37777 1.00000
  Fe1 Fe 0.50000 0.50000 0.28339 1.00000
  Fe2 Fe 0.50000 0.50000 0.72834 1.00000
  Fe3 Fe 0.50000 0.50000 0.94870 1.00000
  Ni1 Ni 0.50000 0.50000 0.10466 1.00000
  Ni2 Ni 0.50000 0.50000 0.62668 1.00000
  O1 O 0.00000 0.50000 0.94931 1.00000
  O2 O 0.50000 0.00000 0.94931 1.00000
  O3 O 0.00000 0.50000 0.08416 1.00000
  O4 O 0.50000 0.00000 0.08416 1.00000
  O5 O 0.50000 0.50000 0.81511 1.00000
  O6 O 0.50000 0.50000 0.45486 1.00000
  O7 O 0.50000 0.50000 0.19619 1.00000
  O8 O 0.50000 0.50000 0.51736 1.00000
  O9 O 0.00000 0.50000 0.64046 1.00000
  O10 O 0.50000 0.00000 0.64046 1.00000
  O11 O 0.00000 0.50000 0.43090 1.00000
  O12 O 0.50000 0.00000 0.43090 1.00000
  O13 O 0.00000 0.50000 0.29732 1.00000
  O14 O 0.50000 0.00000 0.29732 1.00000
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