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Cs9As

Alexandria ALEX

Alex-ID: agm014029604 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs9As
Alex-ID
agm014029604
Elements
2
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
991.01
ų
Cell a
12.0978
Å
Cell b
12.0978
Å
Cell c
12.0978
Å
α angle
95.50
°
β angle
95.50
°
γ angle
143.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs9As
Cs
9.00 · 90.0%
As
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.0879
eV/atom
Corrected total energy
-13.2369
eV
Raw total energy
-13.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.4413
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB9_45_spg139

Decomposition

Cs7As Cs

Computed at

2025-01-14 16:51:36

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: agm014029604).

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 agm014029604
data_agm014029604
_cell_length_a     12.09782
_cell_length_b     12.09782
_cell_length_c     12.09782
_cell_angle_alpha  95.49672
_cell_angle_beta   95.49672
_cell_angle_gamma  143.94209
_cell_volume       991.00994
_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 0.15125 0.15125 0.30251 1.00000
  Cs2 Cs 0.15125 0.84875 0.00000 1.00000
  Cs3 Cs 0.84875 0.15125 0.00000 1.00000
  Cs4 Cs 0.84875 0.84875 0.69749 1.00000
  Cs5 Cs 0.50000 0.50000 0.00000 1.00000
  Cs6 Cs 0.83356 0.50000 0.33356 1.00000
  Cs7 Cs 0.50000 0.16644 0.66644 1.00000
  Cs8 Cs 0.50000 0.83356 0.33356 1.00000
  Cs9 Cs 0.16644 0.50000 0.66644 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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