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Cs3Cd6Au5

Alexandria ALEX

Alex-ID: agm005704747 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs3Cd6Au5
Alex-ID
agm005704747
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
842.58
ų
Cell a
4.8833
Å
Cell b
11.9375
Å
Cell c
14.4538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd6Au5
Cs
6.00 · 21.4%
Cd
12.00 · 42.9%
Au
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-54.2362
eV
Raw total energy
-54.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1216
eV
DOS at Fermi level
7.8377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

CsCd2Au CsCd2Au3

Computed at

2023-06-30 10:15:32.762808

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: agm005704747).

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 agm005704747
data_agm005704747
_cell_length_a     4.88334
_cell_length_b     11.93746
_cell_length_c     14.45376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       842.57676
_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 0.00000 0.25011 0.64491 1.00000
  Cs2 Cs 0.50000 0.74989 0.14491 1.00000
  Cs3 Cs 0.50000 0.74989 0.85509 1.00000
  Cs4 Cs 0.00000 0.25455 1.00000 1.00000
  Cs5 Cs 0.50000 0.74545 0.50000 1.00000
  Cs6 Cs 0.00000 0.25011 0.35509 1.00000
  Cd1 Cd 0.00000 0.01189 0.81832 1.00000
  Cd2 Cd 0.50000 0.98811 0.68168 1.00000
  Cd3 Cd 0.50000 0.41268 0.79989 1.00000
  Cd4 Cd 0.50000 0.49498 1.00000 1.00000
  Cd5 Cd 0.00000 0.50502 0.50000 1.00000
  Cd6 Cd 0.00000 0.58732 0.70011 1.00000
  Cd7 Cd 0.00000 0.58732 0.29989 1.00000
  Cd8 Cd 0.50000 0.03291 0.00000 1.00000
  Cd9 Cd 0.00000 0.01189 0.18168 1.00000
  Cd10 Cd 0.50000 0.41268 0.20011 1.00000
  Cd11 Cd 0.00000 0.96709 0.50000 1.00000
  Cd12 Cd 0.50000 0.98811 0.31832 1.00000
  Au1 Au 0.00000 0.51348 0.89017 1.00000
  Au2 Au 0.00000 0.83761 0.67640 1.00000
  Au3 Au 0.00000 0.92191 0.00000 1.00000
  Au4 Au 0.50000 0.48652 0.60983 1.00000
  Au5 Au 0.50000 0.07809 0.50000 1.00000
  Au6 Au 0.00000 0.51348 0.10983 1.00000
  Au7 Au 0.50000 0.48652 0.39017 1.00000
  Au8 Au 0.00000 0.83761 0.32360 1.00000
  Au9 Au 0.50000 0.16239 0.82360 1.00000
  Au10 Au 0.50000 0.16239 0.17640 1.00000
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