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Sc2CuI7

Alexandria ALEX

Alex-ID: agm002014375 · Space group: P1 (#1)

Basic Information

Formula
Sc2CuI7
Alex-ID
agm002014375
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
458.94
ų
Cell a
7.9593
Å
Cell b
7.9996
Å
Cell c
8.4649
Å
α angle
58.38
°
β angle
90.15
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CuI7
I
7.00 · 70.0%
Sc
2.00 · 20.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.9827
eV/atom
Corrected total energy
-37.5013
eV
Raw total energy
-37.5013
eV

Electronic Structure

Indirect band gap
1.4878
eV
Direct band gap
1.4878
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1864_spg1

Decomposition

Cu3I4 Cu ScI3

Computed at

2021-09-17 06:00:25

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: agm002014375).

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 agm002014375
data_agm002014375
_cell_length_a     7.95930
_cell_length_b     7.99958
_cell_length_c     8.46495
_cell_angle_alpha  58.37830
_cell_angle_beta   90.14646
_cell_angle_gamma  89.74015
_cell_volume       458.93748
_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
  I1 I 0.42792 0.90235 0.52836 1.00000
  I2 I 0.27043 0.38952 0.53794 1.00000
  I3 I 0.27957 0.40058 0.01988 1.00000
  I4 I 0.85588 0.89128 0.77419 1.00000
  I5 I 0.74113 0.39488 0.27445 1.00000
  I6 I 0.74293 0.39056 0.77021 1.00000
  I7 I 0.42684 0.89514 0.00764 1.00000
  Sc1 Sc 0.56882 0.63011 0.88272 1.00000
  Sc2 Sc 0.56884 0.16425 0.63547 1.00000
  Cu1 Cu 0.42442 0.49508 0.23900 1.00000
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