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SrCdH7Au2

Alexandria ALEX

Alex-ID: agm006751975 · Space group: I-4m2 (#119)

Basic Information

Formula
SrCdH7Au2
Alex-ID
agm006751975
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
131.65
ų
Cell a
3.9524
Å
Cell b
3.9524
Å
Cell c
8.8726
Å
α angle
77.22
°
β angle
102.78
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdH7Au2
Sr
1.00 · 9.1%
Cd
1.00 · 9.1%
H
7.00 · 63.6%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-32.5857
eV
Raw total energy
-32.5857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_239_spg119

Decomposition

Sr(CdAu2)2 Sr2(H2Au)3 CdH4 H6Au

Computed at

2025-04-28 18:10:07

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: agm006751975).

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 agm006751975
data_agm006751975
_cell_length_a     3.95243
_cell_length_b     3.95243
_cell_length_c     8.87262
_cell_angle_alpha  77.21780
_cell_angle_beta   102.78220
_cell_angle_gamma  90.04842
_cell_volume       131.65239
_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 0.50123 0.50123 0.00000 1.00000
  Cd1 Cd 0.24897 0.24897 0.50000 1.00000
  H1 H 0.39914 0.10392 0.79416 1.00000
  H2 H 0.00156 0.00156 0.00000 1.00000
  H3 H 0.10392 0.39914 0.20584 1.00000
  H4 H 0.21885 0.77687 0.44295 1.00000
  H5 H 0.89685 0.60492 0.79025 1.00000
  H6 H 0.77687 0.21885 0.55705 1.00000
  H7 H 0.60492 0.89685 0.20975 1.00000
  Au1 Au 0.11227 0.88896 0.22309 1.00000
  Au2 Au 0.88896 0.11227 0.77691 1.00000
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