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YCI

Alexandria ALEX

Alex-ID: agm005666140 · Space group: C2/m (#12)

Basic Information

Formula
YCI
Alex-ID
agm005666140
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.12
ų
Cell a
3.9674
Å
Cell b
3.9991
Å
Cell c
11.9371
Å
α angle
84.13
°
β angle
80.43
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCI
Y
2.00 · 33.3%
C
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.7677
eV/atom
Corrected total energy
-39.0804
eV
Raw total energy
-39.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6080
eV
DOS at Fermi level
1.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7946_spg12

Decomposition

YCI

Computed at

2023-06-17 03:25:32.778374

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: agm005666140).

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 agm005666140
data_agm005666140
_cell_length_a     3.96741
_cell_length_b     3.99912
_cell_length_c     11.93708
_cell_angle_alpha  84.13195
_cell_angle_beta   80.43422
_cell_angle_gamma  60.26202
_cell_volume       162.12246
_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
  Y1 Y 0.83101 0.96867 0.36932 1.00000
  Y2 Y 0.16899 0.03133 0.63068 1.00000
  C1 C 0.54002 0.37524 0.54471 1.00000
  C2 C 0.45998 0.62476 0.45529 1.00000
  I1 I 0.25236 0.30720 0.18808 1.00000
  I2 I 0.74764 0.69280 0.81192 1.00000
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