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Cs2AuF

Alexandria ALEX

Alex-ID: agm005584142 · Space group: Pnma (#62)

Basic Information

Formula
Cs2AuF
Alex-ID
agm005584142
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
633.97
ų
Cell a
4.9690
Å
Cell b
8.3094
Å
Cell c
15.3545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AuF
Cs
8.00 · 50.0%
Au
4.00 · 25.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-1.5819
eV/atom
Corrected total energy
-50.9541
eV
Raw total energy
-50.9540
eV

Electronic Structure

Indirect band gap
2.8079
eV
Direct band gap
2.8314
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

CsAu CsF

Computed at

2023-07-14 18:28:49.006709

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: agm005584142).

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 agm005584142
data_agm005584142
_cell_length_a     4.96896
_cell_length_b     8.30937
_cell_length_c     15.35447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       633.96949
_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 0.19451 0.52477 1.00000
  Cs2 Cs 0.25000 0.30549 0.02477 1.00000
  Cs3 Cs 0.25000 0.80549 0.47523 1.00000
  Cs4 Cs 0.75000 0.69451 0.97523 1.00000
  Cs5 Cs 0.75000 0.64439 0.25445 1.00000
  Cs6 Cs 0.25000 0.85561 0.75445 1.00000
  Cs7 Cs 0.25000 0.35561 0.74555 1.00000
  Cs8 Cs 0.75000 0.14439 0.24555 1.00000
  Au1 Au 0.75000 0.60820 0.63510 1.00000
  Au2 Au 0.25000 0.89180 0.13510 1.00000
  Au3 Au 0.25000 0.39180 0.36490 1.00000
  Au4 Au 0.75000 0.10820 0.86490 1.00000
  F1 F 0.75000 0.91886 0.39156 1.00000
  F2 F 0.25000 0.58114 0.89156 1.00000
  F3 F 0.25000 0.08114 0.60844 1.00000
  F4 F 0.75000 0.41886 0.10844 1.00000
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