Navigation

HEAS Data Platform · Materials Science Database

CsCuIF

Alexandria ALEX

Alex-ID: agm005180477 · Space group: P3m1 (#156)

Basic Information

Formula
CsCuIF
Alex-ID
agm005180477
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
120.40
ų
Cell a
4.4746
Å
Cell b
4.4734
Å
Cell c
6.9462
Å
α angle
90.02
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuIF
Cs
1.00 · 25.0%
Cu
1.00 · 25.0%
I
1.00 · 25.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-1.4789
eV/atom
Corrected total energy
-13.9028
eV
Raw total energy
-13.9028
eV

Electronic Structure

Indirect band gap
1.3739
eV
Direct band gap
1.3739
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_53_spg156

Decomposition

Cs2CuF4 Cs3Cu2I5 Cu3I4 Cu

Computed at

2022-08-07 13:33:31.242403

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: agm005180477).

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 agm005180477
data_agm005180477
_cell_length_a     4.47457
_cell_length_b     4.47338
_cell_length_c     6.94619
_cell_angle_alpha  90.01536
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00878
_cell_volume       120.39958
_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 0.90528 0.81056 0.76990 1.00000
  Cu1 Cu 0.23841 0.47681 0.22321 1.00000
  I1 I 0.57199 0.14397 0.31840 1.00000
  F1 F 0.23866 0.47732 0.92762 1.00000
Get direct link