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CaHo2FeO5

Alexandria ALEX

Alex-ID: agm005146087 · Space group: P4/mbm (#127)

Basic Information

Formula
CaHo2FeO5
Alex-ID
agm005146087
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
229.44
ų
Cell a
5.5673
Å
Cell b
6.4196
Å
Cell c
6.4196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo2FeO5
Ca
2.00 · 11.1%
Ho
4.00 · 22.2%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
-3.0762
eV/atom
Corrected total energy
-144.1979
eV
Raw total energy
-131.7090
eV

Electronic Structure

Indirect band gap
1.8938
eV
Direct band gap
2.2296
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

CaFe5O6 CaO Ho2O3

Computed at

2023-01-17 09:00:41.707390

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: agm005146087).

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 agm005146087
data_agm005146087
_cell_length_a     5.56734
_cell_length_b     6.41959
_cell_length_c     6.41959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.43631
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.67262 0.17262 1.00000
  Ho2 Ho 0.50000 0.17262 0.32738 1.00000
  Ho3 Ho 0.50000 0.82738 0.67262 1.00000
  Ho4 Ho 0.50000 0.32738 0.82738 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24169 0.14542 0.64542 1.00000
  O4 O 0.24169 0.85458 0.35458 1.00000
  O5 O 0.24169 0.35458 0.14542 1.00000
  O6 O 0.24169 0.64542 0.85458 1.00000
  O7 O 0.75831 0.14542 0.64542 1.00000
  O8 O 0.75831 0.64542 0.85458 1.00000
  O9 O 0.75831 0.85458 0.35458 1.00000
  O10 O 0.75831 0.35458 0.14542 1.00000
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