Navigation

HEAS Data Platform · Materials Science Database

CsBaH4Au

Alexandria ALEX

Alex-ID: agm007657355 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsBaH4Au
Alex-ID
agm007657355
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
305.14
ų
Cell a
5.9829
Å
Cell b
5.9655
Å
Cell c
9.7344
Å
α angle
61.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaH4Au
Cs
2.00 · 14.3%
Ba
2.00 · 14.3%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.4146
eV/atom
Corrected total energy
-43.8352
eV
Raw total energy
-43.8352
eV

Electronic Structure

Indirect band gap
2.1702
eV
Direct band gap
2.2526
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

CsH2Au BaH2

Computed at

2024-04-22 05:35:19.989223

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: agm007657355).

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 agm007657355
data_agm007657355
_cell_length_a     5.98287
_cell_length_b     5.96553
_cell_length_c     9.73441
_cell_angle_alpha  61.43511
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.14021
_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 0.75000 0.15237 0.10473 1.00000
  Cs2 Cs 0.25000 0.84763 0.89527 1.00000
  Ba1 Ba 0.75000 0.26153 0.51209 1.00000
  Ba2 Ba 0.25000 0.73847 0.48791 1.00000
  H1 H 0.47959 0.60350 0.27117 1.00000
  H2 H 0.97959 0.39650 0.72883 1.00000
  H3 H 0.52041 0.39650 0.72883 1.00000
  H4 H 0.02041 0.60350 0.27117 1.00000
  H5 H 0.75000 0.79359 0.79219 1.00000
  H6 H 0.25000 0.20641 0.20781 1.00000
  H7 H 0.75000 0.79616 0.48283 1.00000
  H8 H 0.25000 0.20384 0.51717 1.00000
  Au1 Au 0.75000 0.61024 0.69860 1.00000
  Au2 Au 0.25000 0.38976 0.30140 1.00000
Get direct link