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Sr4ErH10

Alexandria ALEX

Alex-ID: agm006493530 · Space group: I4/m (#87)

Basic Information

Formula
Sr4ErH10
Alex-ID
agm006493530
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
225.77
ų
Cell a
6.9219
Å
Cell b
6.9219
Å
Cell c
6.9219
Å
α angle
99.61
°
β angle
99.61
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ErH10
Sr
4.00 · 26.7%
Er
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.6183
eV/atom
Corrected total energy
-52.9930
eV
Raw total energy
-52.9930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

ErH2 SrH2

Computed at

2024-02-26 10:34:00

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: agm006493530).

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 agm006493530
data_agm006493530
_cell_length_a     6.92187
_cell_length_b     6.92187
_cell_length_c     6.92187
_cell_angle_alpha  99.61112
_cell_angle_beta   99.61112
_cell_angle_gamma  131.76522
_cell_volume       225.77319
_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 0.79807 0.39945 0.19752 1.00000
  Sr2 Sr 0.60055 0.79807 0.39862 1.00000
  Sr3 Sr 0.39945 0.20193 0.60138 1.00000
  Sr4 Sr 0.20193 0.60055 0.80248 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.04524 0.13658 0.72213 1.00000
  H3 H 0.86342 0.58555 0.90866 1.00000
  H4 H 0.67689 0.95476 0.09134 1.00000
  H5 H 0.41445 0.32311 0.27787 1.00000
  H6 H 0.95476 0.86342 0.27787 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.58555 0.67689 0.72213 1.00000
  H9 H 0.32311 0.04524 0.90866 1.00000
  H10 H 0.13658 0.41445 0.09134 1.00000
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