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K4Dy6CoI14

Alexandria ALEX

Alex-ID: agm021720146 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
K4Dy6CoI14
Alex-ID
agm021720146
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,078.30
ų
Cell a
9.6814
Å
Cell b
9.6814
Å
Cell c
22.1734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Dy6CoI14
K
8.00 · 16.0%
Dy
12.00 · 24.0%
Co
2.00 · 4.0%
I
28.00 · 56.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.2763
eV/atom
Corrected total energy
-185.5284
eV
Raw total energy
-185.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3585
Total magnetisation
2.2381
μB

Additional Information

Prototype ID

AB4C6D14_2_spg128

Decomposition

Dy3CoI3 Dy7CoI12 Dy2Co2I KI

Computed at

2024-09-26 23:20:34.896077

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: agm021720146).

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 agm021720146
data_agm021720146
_cell_length_a     9.68138
_cell_length_b     9.68138
_cell_length_c     22.17341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2078.29625
_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
  K1 K 0.66812 0.16812 0.25000 1.00000
  K2 K 0.33188 0.83188 0.75000 1.00000
  K3 K 0.33188 0.83188 0.25000 1.00000
  K4 K 0.83188 0.66812 0.75000 1.00000
  K5 K 0.16812 0.33188 0.75000 1.00000
  K6 K 0.16812 0.33188 0.25000 1.00000
  K7 K 0.83188 0.66812 0.25000 1.00000
  K8 K 0.66812 0.16812 0.75000 1.00000
  Dy1 Dy 0.50000 0.50000 0.12100 1.00000
  Dy2 Dy 0.41232 0.24416 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.62100 1.00000
  Dy4 Dy 0.08768 0.74416 0.50000 1.00000
  Dy5 Dy 0.91232 0.25584 0.50000 1.00000
  Dy6 Dy 0.74416 0.91232 0.50000 1.00000
  Dy7 Dy 0.24416 0.58768 0.00000 1.00000
  Dy8 Dy 0.25584 0.08768 0.50000 1.00000
  Dy9 Dy 0.58768 0.75584 0.00000 1.00000
  Dy10 Dy 0.50000 0.50000 0.87900 1.00000
  Dy11 Dy 0.75584 0.41232 0.00000 1.00000
  Dy12 Dy 0.00000 0.00000 0.37900 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.26746 1.00000
  I2 I 0.69444 0.89472 0.35990 1.00000
  I3 I 0.60528 0.80556 0.14010 1.00000
  I4 I 0.39472 0.19444 0.14010 1.00000
  I5 I 0.30556 0.10528 0.64010 1.00000
  I6 I 0.80411 0.59279 0.50000 1.00000
  I7 I 0.19444 0.60528 0.85990 1.00000
  I8 I 0.39472 0.19444 0.85990 1.00000
  I9 I 0.00000 0.00000 0.23254 1.00000
  I10 I 0.10528 0.69444 0.35990 1.00000
  I11 I 0.09279 0.30411 0.00000 1.00000
  I12 I 0.90721 0.69589 0.00000 1.00000
  I13 I 0.89472 0.30556 0.35990 1.00000
  I14 I 0.69444 0.89472 0.64010 1.00000
  I15 I 0.80556 0.39472 0.85990 1.00000
  I16 I 0.30411 0.90721 0.00000 1.00000
  I17 I 0.59279 0.19589 0.50000 1.00000
  I18 I 0.69589 0.09279 0.00000 1.00000
  I19 I 0.19589 0.40721 0.50000 1.00000
  I20 I 0.19444 0.60528 0.14010 1.00000
  I21 I 0.00000 0.00000 0.76746 1.00000
  I22 I 0.89472 0.30556 0.64010 1.00000
  I23 I 0.30556 0.10528 0.35990 1.00000
  I24 I 0.10528 0.69444 0.64010 1.00000
  I25 I 0.40721 0.80411 0.50000 1.00000
  I26 I 0.80556 0.39472 0.14010 1.00000
  I27 I 0.60528 0.80556 0.85990 1.00000
  I28 I 0.50000 0.50000 0.73254 1.00000
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