K4Y6RhI14
Alexandria ALEXAlex-ID: agm021555700 · Space group: P4/mnc (#128)
Basic Information
Formula
K4Y6RhI14
Alex-ID
agm021555700
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,102.74
ų
Cell a
9.7328
Å
Cell b
9.7328
Å
Cell c
22.1980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Y6RhI14
K
8.00 · 16.0%
Y
12.00 · 24.0%
Rh
2.00 · 4.0%
I
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3227
eV/atom
Corrected total energy
-210.6165
eV
Raw total energy
-210.6165
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6378
Total magnetisation
2.2272
μB
Additional Information
Prototype ID
AB4C6D14_2_spg128
Decomposition
K4Y6RhI14
Computed at
2024-11-15 19:16:18.881895
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: agm021555700).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021555700
data_agm021555700
_cell_length_a 9.73276
_cell_length_b 9.73276
_cell_length_c 22.19801
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2102.74469
_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 0.66785 0.16785 0.25000 1.00000
K2 K 0.33215 0.83215 0.75000 1.00000
K3 K 0.33215 0.83215 0.25000 1.00000
K4 K 0.83215 0.66785 0.75000 1.00000
K5 K 0.16785 0.33215 0.75000 1.00000
K6 K 0.16785 0.33215 0.25000 1.00000
K7 K 0.83215 0.66785 0.25000 1.00000
K8 K 0.66785 0.16785 0.75000 1.00000
Y1 Y 0.50000 0.50000 0.12351 1.00000
Y2 Y 0.41016 0.23537 0.00000 1.00000
Y3 Y 0.00000 0.00000 0.62351 1.00000
Y4 Y 0.08984 0.73537 0.50000 1.00000
Y5 Y 0.91016 0.26463 0.50000 1.00000
Y6 Y 0.73537 0.91016 0.50000 1.00000
Y7 Y 0.23537 0.58984 0.00000 1.00000
Y8 Y 0.26463 0.08984 0.50000 1.00000
Y9 Y 0.58984 0.76463 0.00000 1.00000
Y10 Y 0.50000 0.50000 0.87649 1.00000
Y11 Y 0.76463 0.41016 0.00000 1.00000
Y12 Y 0.00000 0.00000 0.37649 1.00000
Rh1 Rh 0.00000 0.00000 0.50000 1.00000
Rh2 Rh 0.50000 0.50000 0.00000 1.00000
I1 I 0.50000 0.50000 0.26827 1.00000
I2 I 0.69406 0.89481 0.35900 1.00000
I3 I 0.60519 0.80594 0.14100 1.00000
I4 I 0.39481 0.19406 0.14100 1.00000
I5 I 0.30594 0.10519 0.64100 1.00000
I6 I 0.80300 0.59062 0.50000 1.00000
I7 I 0.19406 0.60519 0.85900 1.00000
I8 I 0.39481 0.19406 0.85900 1.00000
I9 I 0.00000 0.00000 0.23173 1.00000
I10 I 0.10519 0.69406 0.35900 1.00000
I11 I 0.09062 0.30300 0.00000 1.00000
I12 I 0.90938 0.69700 0.00000 1.00000
I13 I 0.89481 0.30594 0.35900 1.00000
I14 I 0.69406 0.89481 0.64100 1.00000
I15 I 0.80594 0.39481 0.85900 1.00000
I16 I 0.30300 0.90938 0.00000 1.00000
I17 I 0.59062 0.19700 0.50000 1.00000
I18 I 0.69700 0.09062 0.00000 1.00000
I19 I 0.19700 0.40938 0.50000 1.00000
I20 I 0.19406 0.60519 0.14100 1.00000
I21 I 0.00000 0.00000 0.76827 1.00000
I22 I 0.89481 0.30594 0.64100 1.00000
I23 I 0.30594 0.10519 0.35900 1.00000
I24 I 0.10519 0.69406 0.64100 1.00000
I25 I 0.40938 0.80300 0.50000 1.00000
I26 I 0.80594 0.39481 0.14100 1.00000
I27 I 0.60519 0.80594 0.85900 1.00000
I28 I 0.50000 0.50000 0.73173 1.00000
