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Eu2Cd3I7

Alexandria ALEX

Alex-ID: agm101760469 · Space group: P-1 (#2)

Basic Information

Formula
Eu2Cd3I7
Alex-ID
agm101760469
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
587.23
ų
Cell a
8.0827
Å
Cell b
7.9856
Å
Cell c
11.8430
Å
α angle
62.10
°
β angle
68.60
°
γ angle
62.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2Cd3I7
Eu
2.00 · 16.7%
Cd
3.00 · 25.0%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.9139
eV/atom
Corrected total energy
-45.1375
eV
Raw total energy
-45.1375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.6772
Total magnetisation
14.1286
μB

Additional Information

Prototype ID

A2B3C7_701_spg1

Decomposition

CdI2 Cd EuI2

Computed at

2025-05-18 16:05:24

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: agm101760469).

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 agm101760469
data_agm101760469
_cell_length_a     8.08274
_cell_length_b     7.98561
_cell_length_c     11.84304
_cell_angle_alpha  62.10461
_cell_angle_beta   68.59724
_cell_angle_gamma  62.24993
_cell_volume       587.22551
_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
  Eu1 Eu 0.65846 0.65507 0.01919 1.00000
  Eu2 Eu 0.34157 0.34363 0.98052 1.00000
  Cd1 Cd 0.00020 0.99964 0.99985 1.00000
  Cd2 Cd 0.13916 0.81179 0.54322 1.00000
  Cd3 Cd 0.86013 0.19145 0.45771 1.00000
  I1 I 0.50004 0.50200 0.50037 1.00000
  I2 I 0.97607 0.56904 0.17051 1.00000
  I3 I 0.26022 0.92186 0.16405 1.00000
  I4 I 0.62656 0.20952 0.17231 1.00000
  I5 I 0.02401 0.43004 0.82894 1.00000
  I6 I 0.37374 0.78921 0.82738 1.00000
  I7 I 0.73983 0.07676 0.83594 1.00000
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