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CaHo(RuO3)2

Alexandria ALEX

Alex-ID: agm011453576 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CaHo(RuO3)2
Alex-ID
agm011453576
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
233.94
ų
Cell a
5.3064
Å
Cell b
5.7288
Å
Cell c
7.6956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo(RuO3)2
Ca
2.00 · 10.0%
Ho
2.00 · 10.0%
Ru
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-2.4165
eV/atom
Corrected total energy
-158.0928
eV
Raw total energy
-149.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
10.7001
Total magnetisation
6.0523
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Ho5(RuO6)2 CaRuO3 Ru RuO2

Computed at

2024-05-05 00:50:26.612389

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: agm011453576).

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 agm011453576
data_agm011453576
_cell_length_a     5.30638
_cell_length_b     5.72882
_cell_length_c     7.69560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.94074
_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 0.52081 0.17955 0.00000 1.00000
  Ca2 Ca 0.02081 0.82045 0.50000 1.00000
  Ho1 Ho 0.46951 0.32725 0.50000 1.00000
  Ho2 Ho 0.96951 0.67275 0.00000 1.00000
  Ru1 Ru 0.49986 0.75281 0.24963 1.00000
  Ru2 Ru 0.99986 0.24719 0.74963 1.00000
  Ru3 Ru 0.49986 0.75281 0.75037 1.00000
  Ru4 Ru 0.99986 0.24719 0.25037 1.00000
  O1 O 0.37101 0.78850 0.00000 1.00000
  O2 O 0.87101 0.21150 0.50000 1.00000
  O3 O 0.61093 0.70399 0.50000 1.00000
  O4 O 0.11093 0.29601 0.00000 1.00000
  O5 O 0.82004 0.94070 0.80823 1.00000
  O6 O 0.32004 0.05930 0.30823 1.00000
  O7 O 0.19394 0.54692 0.69209 1.00000
  O8 O 0.69394 0.45308 0.19209 1.00000
  O9 O 0.32004 0.05930 0.69177 1.00000
  O10 O 0.82004 0.94070 0.19177 1.00000
  O11 O 0.69394 0.45308 0.80791 1.00000
  O12 O 0.19394 0.54692 0.30791 1.00000
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