Navigation

HEAS Data Platform · Materials Science Database

CsSrH4Au

Alexandria ALEX

Alex-ID: agm007657335 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsSrH4Au
Alex-ID
agm007657335
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.12
ų
Cell a
5.7781
Å
Cell b
5.6980
Å
Cell c
9.4335
Å
α angle
62.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrH4Au
Cs
2.00 · 14.3%
Sr
2.00 · 14.3%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-43.5301
eV
Raw total energy
-43.5301
eV

Electronic Structure

Indirect band gap
2.5781
eV
Direct band gap
2.6089
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

CsH2Au SrH2

Computed at

2024-02-11 10:28:13

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: agm007657335).

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 agm007657335
data_agm007657335
_cell_length_a     5.77814
_cell_length_b     5.69795
_cell_length_c     9.43351
_cell_angle_alpha  62.75124
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.11805
_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
  Cs1 Cs 0.25000 0.34991 0.89733 1.00000
  Cs2 Cs 0.75000 0.65009 0.10267 1.00000
  Sr1 Sr 0.25000 0.23900 0.48765 1.00000
  Sr2 Sr 0.75000 0.76100 0.51235 1.00000
  H1 H 0.50985 0.90877 0.71781 1.00000
  H2 H 0.00985 0.09123 0.28219 1.00000
  H3 H 0.49015 0.09123 0.28219 1.00000
  H4 H 0.99015 0.90877 0.71781 1.00000
  H5 H 0.25000 0.68108 0.21642 1.00000
  H6 H 0.75000 0.31892 0.78358 1.00000
  H7 H 0.25000 0.67981 0.53024 1.00000
  H8 H 0.75000 0.32019 0.46976 1.00000
  Au1 Au 0.25000 0.87364 0.31550 1.00000
  Au2 Au 0.75000 0.12636 0.68450 1.00000
Get direct link