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HEAS Data Platform · Materials Science Database

Sr2HoNiSbO3

Alexandria ALEX

Alex-ID: agm010888007 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Sr2HoNiSbO3
Alex-ID
agm010888007
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
299.12
ų
Cell a
4.3583
Å
Cell b
4.3583
Å
Cell c
15.7476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HoNiSbO3
Sr
4.00 · 25.0%
Ho
2.00 · 12.5%
Ni
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3704
eV/atom
Formation energy
-2.2131
eV/atom
Corrected total energy
-100.8861
eV
Raw total energy
-92.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
3.0703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_49_spg129

Decomposition

Sr(NiSb)2 SrO Ho2O3

Computed at

2024-03-17 20:26:47.439528

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: agm010888007).

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 agm010888007
data_agm010888007
_cell_length_a     4.35828
_cell_length_b     4.35828
_cell_length_c     15.74763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.12010
_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 0.50000 0.00000 0.81527 1.00000
  Sr2 Sr 0.00000 0.50000 0.18473 1.00000
  Sr3 Sr 0.50000 0.00000 0.58556 1.00000
  Sr4 Sr 0.00000 0.50000 0.41444 1.00000
  Ho1 Ho 0.00000 0.50000 0.69767 1.00000
  Ho2 Ho 0.50000 0.00000 0.30233 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.92425 1.00000
  Sb2 Sb 0.50000 0.00000 0.07575 1.00000
  O1 O 0.50000 0.50000 0.71953 1.00000
  O2 O 0.00000 0.00000 0.71953 1.00000
  O3 O 0.00000 0.00000 0.28047 1.00000
  O4 O 0.50000 0.50000 0.28047 1.00000
  O5 O 0.00000 0.50000 0.56236 1.00000
  O6 O 0.50000 0.00000 0.43764 1.00000
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