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Sr3Ho4O9

Alexandria ALEX

Alex-ID: agm008317062 · Space group: R3 (#146)

Basic Information

Formula
Sr3Ho4O9
Alex-ID
agm008317062
Elements
3
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
260.41
ų
Cell a
9.1212
Å
Cell b
9.1212
Å
Cell c
9.1212
Å
α angle
38.18
°
β angle
38.18
°
γ angle
38.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ho4O9
Sr
3.00 · 18.8%
Ho
4.00 · 25.0%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-3.6211
eV/atom
Corrected total energy
-125.9444
eV
Raw total energy
-119.6238
eV

Electronic Structure

Indirect band gap
3.3874
eV
Direct band gap
3.3874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_1_spg1

Decomposition

Ho2O3 SrO

Computed at

2024-05-15 06:37:13.959460

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: agm008317062).

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 agm008317062
data_agm008317062
_cell_length_a     9.12123
_cell_length_b     9.12123
_cell_length_c     9.12123
_cell_angle_alpha  38.18454
_cell_angle_beta   38.18454
_cell_angle_gamma  38.18454
_cell_volume       260.41466
_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 0.99493 0.99493 0.99493 1.00000
  Sr2 Sr 0.82000 0.82000 0.82000 1.00000
  Sr3 Sr 0.42432 0.42432 0.42432 1.00000
  Ho1 Ho 0.56314 0.56314 0.56314 1.00000
  Ho2 Ho 0.12441 0.12441 0.12441 1.00000
  Ho3 Ho 0.25190 0.25190 0.25190 1.00000
  Ho4 Ho 0.68850 0.68850 0.68850 1.00000
  O1 O 0.57351 0.94004 0.36681 1.00000
  O2 O 0.36681 0.57351 0.94004 1.00000
  O3 O 0.94004 0.36681 0.57351 1.00000
  O4 O 0.43229 0.85621 0.25432 1.00000
  O5 O 0.25432 0.43229 0.85621 1.00000
  O6 O 0.85621 0.25432 0.43229 1.00000
  O7 O 0.99895 0.81169 0.40949 1.00000
  O8 O 0.81169 0.40949 0.99895 1.00000
  O9 O 0.40949 0.99895 0.81169 1.00000
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