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SrHoMnSnO6

Alexandria ALEX

Alex-ID: agm011650720 · Space group: P1 (#1)

Basic Information

Formula
SrHoMnSnO6
Alex-ID
agm011650720
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.37
ų
Cell a
5.6163
Å
Cell b
5.8415
Å
Cell c
7.8004
Å
α angle
89.09
°
β angle
89.47
°
γ angle
86.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHoMnSnO6
Sr
2.00 · 10.0%
Ho
2.00 · 10.0%
Mn
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-2.7999
eV/atom
Corrected total energy
-154.3774
eV
Raw total energy
-142.5882
eV

Electronic Structure

Indirect band gap
1.0785
eV
Direct band gap
1.1889
eV
DOS at Fermi level
-0.0017
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_48_spg7

Decomposition

HoMnO3 SrSnO3

Computed at

2024-05-10 10:24:00.944199

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: agm011650720).

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 agm011650720
data_agm011650720
_cell_length_a     5.61627
_cell_length_b     5.84151
_cell_length_c     7.80037
_cell_angle_alpha  89.08670
_cell_angle_beta   89.46835
_cell_angle_gamma  86.40588
_cell_volume       255.36619
_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 0.49747 0.53938 0.75498 1.00000
  Sr2 Sr 0.01382 0.96386 0.24551 1.00000
  Ho1 Ho 0.97198 0.06868 0.73917 1.00000
  Ho2 Ho 0.48348 0.43399 0.25437 1.00000
  Mn1 Mn 0.49231 0.99837 0.50300 1.00000
  Mn2 Mn 0.99954 0.50478 0.99868 1.00000
  Sn1 Sn 0.99179 0.51016 0.49700 1.00000
  Sn2 Sn 0.50546 0.99165 0.00044 1.00000
  O1 O 0.58095 0.04515 0.26094 1.00000
  O2 O 0.07518 0.44851 0.75719 1.00000
  O3 O 0.22838 0.24319 0.06217 1.00000
  O4 O 0.71974 0.29756 0.54341 1.00000
  O5 O 0.21115 0.20306 0.45882 1.00000
  O6 O 0.72312 0.25356 0.94320 1.00000
  O7 O 0.87244 0.52995 0.23964 1.00000
  O8 O 0.37331 0.97145 0.74623 1.00000
  O9 O 0.29618 0.67555 0.44248 1.00000
  O10 O 0.82981 0.80060 0.93831 1.00000
  O11 O 0.33538 0.70022 0.05927 1.00000
  O12 O 0.79852 0.82034 0.55520 1.00000
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