CsAsAu2

Alexandria ALEX

Alex-ID: agm070928404 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

CsAsAu2

Alex-ID

agm070928404

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

2,251.60

Å³

Cell a

13.1068

Cell b

13.1068

Cell c

13.1068

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsAsAu2

12.00 · 25.0%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.3755

eV/atom

Formation energy

-0.0574

eV/atom

Corrected total energy

-147.4844

Raw total energy

-147.4844

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.0317

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2_11075_spg212

Decomposition

CsAsAu2

Computed at

2024-08-05 17:37:51.360884

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: agm070928404).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm070928404
data_agm070928404
_cell_length_a     13.10682
_cell_length_b     13.10682
_cell_length_c     13.10682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2251.60400
_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 0.12500 0.31595 0.93405 1.00000
  Cs2 Cs 0.37500 0.68405 0.43405 1.00000
  Cs3 Cs 0.87500 0.81595 0.56595 1.00000
  Cs4 Cs 0.62500 0.18405 0.06595 1.00000
  Cs5 Cs 0.93405 0.12500 0.31595 1.00000
  Cs6 Cs 0.43405 0.37500 0.68405 1.00000
  Cs7 Cs 0.56595 0.87500 0.81595 1.00000
  Cs8 Cs 0.06595 0.62500 0.18405 1.00000
  Cs9 Cs 0.31595 0.93405 0.12500 1.00000
  Cs10 Cs 0.68405 0.43405 0.37500 1.00000
  Cs11 Cs 0.81595 0.56595 0.87500 1.00000
  Cs12 Cs 0.18405 0.06595 0.62500 1.00000
  As1 As 0.12500 0.78827 0.46173 1.00000
  As2 As 0.37500 0.21173 0.96173 1.00000
  As3 As 0.87500 0.28827 0.03827 1.00000
  As4 As 0.62500 0.71173 0.53827 1.00000
  As5 As 0.46173 0.12500 0.78827 1.00000
  As6 As 0.96173 0.37500 0.21173 1.00000
  As7 As 0.03827 0.87500 0.28827 1.00000
  As8 As 0.53827 0.62500 0.71173 1.00000
  As9 As 0.78827 0.46173 0.12500 1.00000
  As10 As 0.21173 0.96173 0.37500 1.00000
  As11 As 0.28827 0.03827 0.87500 1.00000
  As12 As 0.71173 0.53827 0.62500 1.00000
  Au1 Au 0.46365 0.05898 0.61165 1.00000
  Au2 Au 0.03635 0.94102 0.11165 1.00000
  Au3 Au 0.53635 0.55898 0.88835 1.00000
  Au4 Au 0.96365 0.44102 0.38835 1.00000
  Au5 Au 0.61165 0.46365 0.05898 1.00000
  Au6 Au 0.11165 0.03635 0.94102 1.00000
  Au7 Au 0.88835 0.53635 0.55898 1.00000
  Au8 Au 0.38835 0.96365 0.44102 1.00000
  Au9 Au 0.05898 0.61165 0.46365 1.00000
  Au10 Au 0.94102 0.11165 0.03635 1.00000
  Au11 Au 0.55898 0.88835 0.53635 1.00000
  Au12 Au 0.44102 0.38835 0.96365 1.00000
  Au13 Au 0.30898 0.21365 0.13835 1.00000
  Au14 Au 0.19102 0.78635 0.63835 1.00000
  Au15 Au 0.80898 0.28635 0.86165 1.00000
  Au16 Au 0.69102 0.71365 0.36165 1.00000
  Au17 Au 0.71365 0.36165 0.69102 1.00000
  Au18 Au 0.28635 0.86165 0.80898 1.00000
  Au19 Au 0.78635 0.63835 0.19102 1.00000
  Au20 Au 0.21365 0.13835 0.30898 1.00000
  Au21 Au 0.86165 0.80898 0.28635 1.00000
  Au22 Au 0.36165 0.69102 0.71365 1.00000
  Au23 Au 0.13835 0.30898 0.21365 1.00000
  Au24 Au 0.63835 0.19102 0.78635 1.00000

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