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HoZn(CoO3)2

Alexandria ALEX

Alex-ID: agm005266785 · Space group: Pc (#7)

Basic Information

Formula
HoZn(CoO3)2
Alex-ID
agm005266785
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
205.19
ų
Cell a
5.3186
Å
Cell b
5.1462
Å
Cell c
9.0989
Å
α angle
55.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZn(CoO3)2
Ho
2.00 · 10.0%
Zn
2.00 · 10.0%
Co
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-1.9549
eV/atom
Corrected total energy
-138.8059
eV
Raw total energy
-122.8824
eV

Electronic Structure

Indirect band gap
0.5431
eV
Direct band gap
0.7960
eV
DOS at Fermi level
-0.2461
Total magnetisation
9.8974
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

HoO2 ZnCo5O8 CoO8 ZnO

Computed at

2023-05-08 11:44:21.391204

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: agm005266785).

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 agm005266785
data_agm005266785
_cell_length_a     5.31857
_cell_length_b     5.14619
_cell_length_c     9.09894
_cell_angle_alpha  55.47951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.19092
_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
  Ho1 Ho 0.68436 0.23361 0.74899 1.00000
  Ho2 Ho 0.31564 0.23361 0.24899 1.00000
  Zn1 Zn 0.20703 0.75474 0.75965 1.00000
  Zn2 Zn 0.79297 0.75474 0.25965 1.00000
  Co1 Co 0.24750 0.99816 0.00194 1.00000
  Co2 Co 0.23041 0.49950 0.50265 1.00000
  Co3 Co 0.75250 0.99816 0.50194 1.00000
  Co4 Co 0.76959 0.49950 0.00265 1.00000
  O1 O 0.19443 0.65808 0.23944 1.00000
  O2 O 0.97305 0.87436 0.92762 1.00000
  O3 O 0.94708 0.25206 0.54950 1.00000
  O4 O 0.45091 0.74452 0.94779 1.00000
  O5 O 0.44349 0.11590 0.56330 1.00000
  O6 O 0.71681 0.36722 0.25942 1.00000
  O7 O 0.80557 0.65808 0.73944 1.00000
  O8 O 0.02695 0.87436 0.42762 1.00000
  O9 O 0.05292 0.25206 0.04950 1.00000
  O10 O 0.55651 0.11590 0.06330 1.00000
  O11 O 0.54909 0.74452 0.44779 1.00000
  O12 O 0.28319 0.36722 0.75942 1.00000
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