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Y3CoI3

Alexandria ALEX

Alex-ID: agm045672804 · Space group: P2_1/m (#11)

Basic Information

Formula
Y3CoI3
Alex-ID
agm045672804
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
450.75
ų
Cell a
4.1341
Å
Cell b
8.9038
Å
Cell c
12.2675
Å
α angle
93.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3CoI3
Y
6.00 · 42.9%
Co
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.9217
eV/atom
Corrected total energy
-75.2310
eV
Raw total energy
-75.2309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.0754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Y3Co Y12Co2I17 Y2Co2I

Computed at

2024-12-05 02:58:18

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: agm045672804).

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 agm045672804
data_agm045672804
_cell_length_a     4.13413
_cell_length_b     8.90376
_cell_length_c     12.26751
_cell_angle_alpha  93.42830
_cell_angle_beta   90.00004
_cell_angle_gamma  89.99544
_cell_volume       450.74970
_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 0.25008 0.74449 0.39886 1.00000
  Y2 Y 0.74992 0.25551 0.60114 1.00000
  Y3 Y 0.25002 0.13080 0.37574 1.00000
  Y4 Y 0.74998 0.86920 0.62426 1.00000
  Y5 Y 0.24987 0.09633 0.81297 1.00000
  Y6 Y 0.75013 0.90367 0.18703 1.00000
  Co1 Co 0.24988 0.05436 0.59204 1.00000
  Co2 Co 0.75012 0.94564 0.40796 1.00000
  I1 I 0.24995 0.57983 0.63255 1.00000
  I2 I 0.75005 0.42017 0.36745 1.00000
  I3 I 0.25002 0.14466 0.10874 1.00000
  I4 I 0.74998 0.85534 0.89126 1.00000
  I5 I 0.25018 0.64644 0.13955 1.00000
  I6 I 0.74982 0.35356 0.86045 1.00000
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