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Sr2HoThCu2PdO10

Alexandria ALEX

Alex-ID: agm010416319 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Sr2HoThCu2PdO10
Alex-ID
agm010416319
Elements
6
Sites
17
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
221.53
ų
Cell a
14.8000
Å
Cell b
14.8000
Å
Cell c
14.8000
Å
α angle
164.85
°
β angle
164.85
°
γ angle
21.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HoThCu2PdO10
Sr
2.00 · 11.8%
Ho
1.00 · 5.9%
Th
1.00 · 5.9%
Cu
2.00 · 11.8%
Pd
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-2.4528
eV/atom
Corrected total energy
-120.1731
eV
Raw total energy
-113.1502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9718
Total magnetisation
0.7859
μB

Additional Information

Prototype ID

ABCD2E2F10_5_spg107

Decomposition

Sr4PdO6 Ho2Pd2O7 Sr(CuO2)2 Ho2O3 SrPd3O4 ThO2

Computed at

2024-07-04 13:50:23.140451

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: agm010416319).

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 agm010416319
data_agm010416319
_cell_length_a     14.80003
_cell_length_b     14.80003
_cell_length_c     14.80003
_cell_angle_alpha  164.84512
_cell_angle_beta   164.84512
_cell_angle_gamma  21.49566
_cell_volume       221.52751
_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
  Sr1 Sr 0.44082 0.44082 0.00000 1.00000
  Sr2 Sr 0.58575 0.58575 0.00000 1.00000
  Ho1 Ho 0.71214 0.71214 0.00000 1.00000
  Th1 Th 0.30084 0.30084 0.00000 1.00000
  Cu1 Cu 0.86915 0.86915 0.00000 1.00000
  Cu2 Cu 0.15121 0.15121 0.00000 1.00000
  Pd1 Pd 0.01104 0.01104 0.00000 1.00000
  O1 O 0.93654 0.93654 0.00000 1.00000
  O2 O 0.08045 0.08045 0.00000 1.00000
  O3 O 0.35457 0.85457 0.50000 1.00000
  O4 O 0.85457 0.35457 0.50000 1.00000
  O5 O 0.65922 0.15922 0.50000 1.00000
  O6 O 0.15922 0.65922 0.50000 1.00000
  O7 O 0.25585 0.75585 0.50000 1.00000
  O8 O 0.75585 0.25585 0.50000 1.00000
  O9 O 0.50092 0.00092 0.50000 1.00000
  O10 O 0.00092 0.50092 0.50000 1.00000
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