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Cs3(InP)2

Alexandria ALEX

Alex-ID: agm009659864 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs3(InP)2
Alex-ID
agm009659864
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.43
ų
Cell a
11.1604
Å
Cell b
11.1604
Å
Cell c
11.1604
Å
α angle
157.96
°
β angle
148.60
°
γ angle
38.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(InP)2
Cs
3.00 · 42.9%
In
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2656
eV/atom
Corrected total energy
-20.7872
eV
Raw total energy
-20.7872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7441
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C3_209_spg12

Decomposition

Cs3InP2 Cs2In3 Cs2P3

Computed at

2024-03-31 15:36:31

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: agm009659864).

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 agm009659864
data_agm009659864
_cell_length_a     11.16039
_cell_length_b     11.16039
_cell_length_c     11.16039
_cell_angle_alpha  157.95531
_cell_angle_beta   148.59899
_cell_angle_gamma  38.69976
_cell_volume       271.42988
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.81111 0.31111 0.50000 1.00000
  Cs3 Cs 0.18889 0.68889 0.50000 1.00000
  In1 In 0.43308 0.43308 0.00000 1.00000
  In2 In 0.56692 0.56692 0.00000 1.00000
  P1 P 0.36410 0.86410 0.50000 1.00000
  P2 P 0.63590 0.13590 0.50000 1.00000
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