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Cs5HAuI2

Alexandria ALEX

Alex-ID: agm005158351 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs5HAuI2
Alex-ID
agm005158351
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,022.29
ų
Cell a
5.3746
Å
Cell b
10.9391
Å
Cell c
17.9374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5HAuI2
Cs
10.00 · 55.6%
H
2.00 · 11.1%
Au
2.00 · 11.1%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.7614
eV/atom
Corrected total energy
-41.5050
eV
Raw total energy
-41.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1320
Total magnetisation
0.8445
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

CsH Cs2Au CsI

Computed at

2023-01-24 16:19:53.189840

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: agm005158351).

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 agm005158351
data_agm005158351
_cell_length_a     5.37464
_cell_length_b     10.93911
_cell_length_c     17.93740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.22095
_cell_volume       1022.29016
_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 0.38330 0.76660 0.98902 1.00000
  Cs2 Cs 0.70193 0.40386 0.91035 1.00000
  Cs3 Cs 0.50750 0.01500 0.77530 1.00000
  Cs4 Cs 0.26521 0.53042 0.68654 1.00000
  Cs5 Cs 0.94238 0.88475 0.50975 1.00000
  Cs6 Cs 0.61670 0.23340 0.48902 1.00000
  Cs7 Cs 0.29807 0.59614 0.41035 1.00000
  Cs8 Cs 0.49250 0.98500 0.27530 1.00000
  Cs9 Cs 0.73479 0.46958 0.18654 1.00000
  Cs10 Cs 0.05762 0.11525 0.00975 1.00000
  H1 H 0.53938 0.07875 0.93790 1.00000
  H2 H 0.46062 0.92125 0.43790 1.00000
  Au1 Au 0.77997 0.55994 0.54685 1.00000
  Au2 Au 0.22003 0.44006 0.04685 1.00000
  I1 I 0.87701 0.75402 0.82528 1.00000
  I2 I 0.08136 0.16273 0.64299 1.00000
  I3 I 0.12299 0.24598 0.32528 1.00000
  I4 I 0.91864 0.83727 0.14299 1.00000
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