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Sr2ErH8

Alexandria ALEX

Alex-ID: agm006401899 · Space group: Immm (#71)

Basic Information

Formula
Sr2ErH8
Alex-ID
agm006401899
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.08
ų
Cell a
6.7268
Å
Cell b
6.7268
Å
Cell c
6.7268
Å
α angle
147.28
°
β angle
130.98
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ErH8
Sr
2.00 · 18.2%
Er
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.4557
eV/atom
Corrected total energy
-38.8727
eV
Raw total energy
-38.8727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1047_spg44

Decomposition

SrH10 ErH3 SrH2

Computed at

2024-08-08 00:47:47.053150

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: agm006401899).

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 agm006401899
data_agm006401899
_cell_length_a     6.72682
_cell_length_b     6.72682
_cell_length_c     6.72682
_cell_angle_alpha  147.28345
_cell_angle_beta   130.98137
_cell_angle_gamma  60.18717
_cell_volume       123.08057
_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 0.82497 0.32497 0.50000 1.00000
  Sr2 Sr 0.17503 0.67503 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  H1 H 0.11348 0.85528 0.25820 1.00000
  H2 H 0.40291 0.14472 0.25820 1.00000
  H3 H 0.32712 0.32712 0.00000 1.00000
  H4 H 0.73205 0.50000 0.23205 1.00000
  H5 H 0.67288 0.67288 0.00000 1.00000
  H6 H 0.59709 0.85528 0.74180 1.00000
  H7 H 0.88652 0.14472 0.74180 1.00000
  H8 H 0.26795 0.50000 0.76795 1.00000
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