Navigation

HEAS Data Platform · Materials Science Database

Ca3HoPdRuO9

Alexandria ALEX

Alex-ID: agm011027092 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca3HoPdRuO9
Alex-ID
agm011027092
Elements
5
Sites
30
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
420.61
ų
Cell a
5.6398
Å
Cell b
5.6398
Å
Cell c
15.2698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3HoPdRuO9
Ca
6.00 · 20.0%
Ho
2.00 · 6.7%
Pd
2.00 · 6.7%
Ru
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
-2.3931
eV/atom
Corrected total energy
-211.1481
eV
Raw total energy
-198.5069
eV

Electronic Structure

Indirect band gap
0.5502
eV
Direct band gap
0.5502
eV
DOS at Fermi level
-0.4849
Total magnetisation
6.0018
μB

Additional Information

Prototype ID

ABCD3E9_15_spg186

Decomposition

Ho5(RuO6)2 Ca3RuO6 Ho2Pd2O7 CaPd3O4 Ho2O3

Computed at

2024-06-01 01:33:36.081037

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: agm011027092).

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 agm011027092
data_agm011027092
_cell_length_a     5.63975
_cell_length_b     5.63975
_cell_length_c     15.26979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       420.61398
_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 0.33333 0.66667 0.63321 1.00000
  Ca2 Ca 0.66667 0.33333 0.36132 1.00000
  Ca3 Ca 0.66667 0.33333 0.13321 1.00000
  Ca4 Ca 0.33333 0.66667 0.86132 1.00000
  Ca5 Ca 0.00000 0.00000 0.22270 1.00000
  Ca6 Ca 0.00000 0.00000 0.72270 1.00000
  Ho1 Ho 0.00000 0.00000 0.50157 1.00000
  Ho2 Ho 0.00000 0.00000 0.00157 1.00000
  Pd1 Pd 0.66667 0.33333 0.66626 1.00000
  Pd2 Pd 0.33333 0.66667 0.16626 1.00000
  Ru1 Ru 0.33333 0.66667 0.34220 1.00000
  Ru2 Ru 0.66667 0.33333 0.84220 1.00000
  O1 O 0.16288 0.32577 0.09950 1.00000
  O2 O 0.67423 0.83712 0.09950 1.00000
  O3 O 0.16288 0.83712 0.09950 1.00000
  O4 O 0.83037 0.66074 0.90591 1.00000
  O5 O 0.33926 0.16963 0.90591 1.00000
  O6 O 0.83037 0.16963 0.90591 1.00000
  O7 O 0.83712 0.67423 0.59950 1.00000
  O8 O 0.32577 0.16288 0.59950 1.00000
  O9 O 0.83712 0.16288 0.59950 1.00000
  O10 O 0.16963 0.33926 0.40591 1.00000
  O11 O 0.66074 0.83037 0.40591 1.00000
  O12 O 0.16963 0.83037 0.40591 1.00000
  O13 O 0.49762 0.50238 0.25223 1.00000
  O14 O 0.49762 0.99524 0.25223 1.00000
  O15 O 0.00476 0.50238 0.25223 1.00000
  O16 O 0.50238 0.49762 0.75223 1.00000
  O17 O 0.50238 0.00476 0.75223 1.00000
  O18 O 0.99524 0.49762 0.75223 1.00000
Get direct link