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Cs7In2

Alexandria ALEX

Alex-ID: agm010034293 · Space group: Cmce (#64)

Basic Information

Formula
Cs7In2
Alex-ID
agm010034293
Elements
2
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,529.48
ų
Cell a
14.6689
Å
Cell b
14.6689
Å
Cell c
10.5725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7In2
Cs
14.00 · 77.8%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-23.0762
eV
Raw total energy
-23.0762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.7602
Total magnetisation
0.0194
μB

Additional Information

Prototype ID

A2B7_180_spg64

Decomposition

Cs2In3 Cs

Computed at

2024-04-17 23:43:36.861132

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: agm010034293).

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 agm010034293
data_agm010034293
_cell_length_a     14.66892
_cell_length_b     14.66892
_cell_length_c     10.57249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.75423
_cell_volume       1529.48259
_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 0.73831 0.26169 0.00000 1.00000
  Cs2 Cs 0.23831 0.76169 0.50000 1.00000
  Cs3 Cs 0.26169 0.73831 0.00000 1.00000
  Cs4 Cs 0.76169 0.23831 0.50000 1.00000
  Cs5 Cs 0.50000 0.50000 0.00000 1.00000
  Cs6 Cs 0.00000 0.00000 0.50000 1.00000
  Cs7 Cs 0.28110 0.08968 0.18507 1.00000
  Cs8 Cs 0.91032 0.71890 0.81493 1.00000
  Cs9 Cs 0.41032 0.21890 0.68507 1.00000
  Cs10 Cs 0.78110 0.58968 0.31493 1.00000
  Cs11 Cs 0.71890 0.91032 0.81493 1.00000
  Cs12 Cs 0.08968 0.28110 0.18507 1.00000
  Cs13 Cs 0.58968 0.78110 0.31493 1.00000
  Cs14 Cs 0.21890 0.41032 0.68507 1.00000
  In1 In 0.40494 0.40494 0.40433 1.00000
  In2 In 0.59506 0.59506 0.59567 1.00000
  In3 In 0.09506 0.09506 0.90433 1.00000
  In4 In 0.90494 0.90494 0.09567 1.00000
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