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Sr2HoH7

Alexandria ALEX

Alex-ID: agm006207948 · Space group: Cm (#8)

Basic Information

Formula
Sr2HoH7
Alex-ID
agm006207948
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.08
ų
Cell a
6.7517
Å
Cell b
6.7182
Å
Cell c
6.7086
Å
α angle
147.68
°
β angle
50.88
°
γ angle
118.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HoH7
H
7.00 · 70.0%
Sr
2.00 · 20.0%
Ho
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-36.7838
eV
Raw total energy
-36.7838
eV

Electronic Structure

Indirect band gap
1.7160
eV
Direct band gap
2.3920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_705_spg12

Decomposition

HoH3 SrH2

Computed at

2024-02-01 13:11:23

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: agm006207948).

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 agm006207948
data_agm006207948
_cell_length_a     6.75171
_cell_length_b     6.71819
_cell_length_c     6.70862
_cell_angle_alpha  147.68351
_cell_angle_beta   50.87809
_cell_angle_gamma  118.54816
_cell_volume       125.07654
_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
  H1 H 0.17066 0.85590 0.25061 1.00000
  H2 H 0.83297 0.80866 0.63514 1.00000
  H3 H 0.29801 0.20713 0.77514 1.00000
  H4 H 0.87147 0.19684 0.20961 1.00000
  H5 H 0.71971 0.00215 0.54817 1.00000
  H6 H 0.52290 0.39592 0.35604 1.00000
  H7 H 0.01573 0.51355 0.74376 1.00000
  Sr1 Sr 0.26281 0.01874 0.99197 1.00000
  Sr2 Sr 0.61039 0.69643 0.97143 1.00000
  Ho1 Ho 0.92773 0.36205 0.98630 1.00000
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