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SrHo(SbO3)2

Alexandria ALEX

Alex-ID: agm011507952 · Space group: P1 (#1)

Basic Information

Formula
SrHo(SbO3)2
Alex-ID
agm011507952
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.12
ų
Cell a
5.4795
Å
Cell b
5.6890
Å
Cell c
10.9529
Å
α angle
81.74
°
β angle
79.45
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHo(SbO3)2
Sr
2.00 · 10.0%
Ho
2.00 · 10.0%
Sb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-2.6534
eV/atom
Corrected total energy
-141.5925
eV
Raw total energy
-133.1650
eV

Electronic Structure

Indirect band gap
2.8717
eV
Direct band gap
2.9233
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2631_spg1

Decomposition

Sr2Sb2O7 Sr5(Sb11O19)2 Sr2HoSbO6 Ho3Sb5O12

Computed at

2024-05-31 22:54:29.796178

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: agm011507952).

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 agm011507952
data_agm011507952
_cell_length_a     5.47952
_cell_length_b     5.68903
_cell_length_c     10.95292
_cell_angle_alpha  81.73564
_cell_angle_beta   79.44530
_cell_angle_gamma  89.52675
_cell_volume       332.11715
_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 0.88278 0.95698 0.73536 1.00000
  Sr2 Sr 0.05519 0.97745 0.27505 1.00000
  Ho1 Ho 0.35377 0.48495 0.71808 1.00000
  Ho2 Ho 0.60195 0.49024 0.27691 1.00000
  Sb1 Sb 0.19056 0.54276 0.01730 1.00000
  Sb2 Sb 0.44730 0.96503 0.49887 1.00000
  Sb3 Sb 0.68043 0.11322 0.04209 1.00000
  Sb4 Sb 0.96354 0.46741 0.50515 1.00000
  O1 O 0.91111 0.31967 0.11822 1.00000
  O2 O 0.71952 0.69511 0.43118 1.00000
  O3 O 0.05016 0.64006 0.86574 1.00000
  O4 O 0.20897 0.24436 0.58957 1.00000
  O5 O 0.73901 0.82031 0.16099 1.00000
  O6 O 0.79816 0.22965 0.41864 1.00000
  O7 O 0.38543 0.31716 0.91702 1.00000
  O8 O 0.12599 0.71975 0.57957 1.00000
  O9 O 0.51089 0.85779 0.66731 1.00000
  O10 O 0.73484 0.37188 0.66469 1.00000
  O11 O 0.42889 0.22630 0.17202 1.00000
  O12 O 0.21151 0.55993 0.34625 1.00000
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