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Cs4Na2Au5

Alexandria ALEX

Alex-ID: agm005661109 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs4Na2Au5
Alex-ID
agm005661109
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
816.09
ų
Cell a
6.7754
Å
Cell b
10.6673
Å
Cell c
12.9391
Å
α angle
114.34
°
β angle
105.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Na2Au5
Cs
8.00 · 36.4%
Na
4.00 · 18.2%
Au
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.2419
eV/atom
Corrected total energy
-50.2235
eV
Raw total energy
-50.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0945
eV
DOS at Fermi level
3.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_660_spg72

Decomposition

Na2Au CsAu

Computed at

2023-06-22 04:11:59.758404

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: agm005661109).

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 agm005661109
data_agm005661109
_cell_length_a     6.77536
_cell_length_b     10.66735
_cell_length_c     12.93906
_cell_angle_alpha  114.34378
_cell_angle_beta   105.17770
_cell_angle_gamma  90.00089
_cell_volume       816.08528
_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 0.94307 0.22195 0.88613 1.00000
  Cs2 Cs 0.05693 0.77805 0.11387 1.00000
  Cs3 Cs 0.55694 0.33582 0.11387 1.00000
  Cs4 Cs 0.44306 0.66418 0.88613 1.00000
  Cs5 Cs 0.64654 0.03067 0.29307 1.00000
  Cs6 Cs 0.35346 0.96933 0.70693 1.00000
  Cs7 Cs 0.85346 0.73760 0.70693 1.00000
  Cs8 Cs 0.14654 0.26240 0.29307 1.00000
  Na1 Na 0.95020 0.70020 0.40040 1.00000
  Na2 Na 0.54980 0.29980 0.59960 1.00000
  Na3 Na 0.04980 0.29980 0.59960 1.00000
  Na4 Na 0.45020 0.70020 0.40040 1.00000
  Au1 Au 0.25000 0.00000 1.00000 1.00000
  Au2 Au 0.75000 0.00000 0.00000 1.00000
  Au3 Au 0.59544 0.68236 0.19089 1.00000
  Au4 Au 0.40456 0.31764 0.80911 1.00000
  Au5 Au 0.90455 0.49146 0.80911 1.00000
  Au6 Au 0.09545 0.50854 0.19089 1.00000
  Au7 Au 0.77859 0.97796 0.55717 1.00000
  Au8 Au 0.22141 0.02204 0.44283 1.00000
  Au9 Au 0.27858 0.57921 0.55717 1.00000
  Au10 Au 0.72142 0.42079 0.44283 1.00000
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