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SrEr(H3Au)2

Alexandria ALEX

Alex-ID: agm007724290 · Space group: C2/c (#15)

Basic Information

Formula
SrEr(H3Au)2
Alex-ID
agm007724290
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
259.39
ų
Cell a
6.7534
Å
Cell b
6.7534
Å
Cell c
5.7490
Å
α angle
86.07
°
β angle
93.93
°
γ angle
83.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrEr(H3Au)2
Sr
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-71.0860
eV
Raw total energy
-71.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

SrAu5 Sr2(H2Au)3 ErH3 H6Au

Computed at

2025-05-27 05:11:36

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: agm007724290).

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 agm007724290
data_agm007724290
_cell_length_a     6.75338
_cell_length_b     6.75338
_cell_length_c     5.74898
_cell_angle_alpha  86.07265
_cell_angle_beta   93.92735
_cell_angle_gamma  83.99121
_cell_volume       259.38998
_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 0.61481 0.61481 0.75000 1.00000
  Sr2 Sr 0.38519 0.38519 0.25000 1.00000
  Er1 Er 0.14635 0.14635 0.75000 1.00000
  Er2 Er 0.85365 0.85365 0.25000 1.00000
  H1 H 0.67222 0.90782 0.92731 1.00000
  H2 H 0.90782 0.67222 0.57269 1.00000
  H3 H 0.32778 0.09218 0.07269 1.00000
  H4 H 0.09218 0.32778 0.42731 1.00000
  H5 H 0.94342 0.12780 0.05081 1.00000
  H6 H 0.12780 0.94342 0.44919 1.00000
  H7 H 0.05658 0.87220 0.94919 1.00000
  H8 H 0.87220 0.05658 0.55081 1.00000
  H9 H 0.44569 0.26933 0.71499 1.00000
  H10 H 0.26933 0.44569 0.78501 1.00000
  H11 H 0.55431 0.73067 0.28501 1.00000
  H12 H 0.73067 0.55431 0.21499 1.00000
  Au1 Au 0.89909 0.36190 0.15090 1.00000
  Au2 Au 0.36190 0.89909 0.34910 1.00000
  Au3 Au 0.10091 0.63810 0.84910 1.00000
  Au4 Au 0.63810 0.10091 0.65090 1.00000
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