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Ca2YI

Alexandria ALEX

Alex-ID: agm001980098 · Space group: R-3m (#166)

Basic Information

Formula
Ca2YI
Alex-ID
agm001980098
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.13
ų
Cell a
3.9307
Å
Cell b
3.9307
Å
Cell c
11.0084
Å
α angle
79.72
°
β angle
79.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YI
I
1.00 · 25.0%
Y
1.00 · 25.0%
Ca
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-13.8495
eV
Raw total energy
-13.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
3.7517
Total magnetisation
1.0971
μB

Additional Information

Prototype ID

ABC2_6934_spg160

Decomposition

Ca Y CaI2

Computed at

2022-05-11 21:18:53

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: agm001980098).

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 agm001980098
data_agm001980098
_cell_length_a     3.93067
_cell_length_b     3.93067
_cell_length_c     11.00836
_cell_angle_alpha  79.71578
_cell_angle_beta   79.71578
_cell_angle_gamma  60.00000
_cell_volume       144.13066
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.74314 0.74314 0.77058 1.00000
  Ca2 Ca 0.25686 0.25686 0.22942 1.00000
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