K3ErIn3B12S12I
Alexandria ALEXAlex-ID: agm010341197 · Space group: P6_322 (#182)
Basic Information
Formula
K3ErIn3B12S12I
Alex-ID
agm010341197
Elements
6
Sites
64
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
1,461.47
ų
Cell a
13.5374
Å
Cell b
13.5374
Å
Cell c
9.2085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3ErIn3B12S12I
K
6.00 · 9.4%
Er
2.00 · 3.1%
In
6.00 · 9.4%
B
24.00 · 37.5%
S
24.00 · 37.5%
I
2.00 · 3.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0244
eV/atom
Corrected total energy
-360.3336
eV
Raw total energy
-344.4106
eV
Electronic Structure
Indirect band gap
2.5029
eV
Direct band gap
2.5307
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D3E12F12_0_spg182
Decomposition
K3ErIn3B12S12I
Computed at
2024-08-25 00:08:50.447083
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: agm010341197).
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 agm010341197
data_agm010341197
_cell_length_a 13.53743
_cell_length_b 13.53743
_cell_length_c 9.20847
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1461.47107
_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 0.00000 0.22257 0.50000 1.00000
K2 K 0.22257 0.00000 0.50000 1.00000
K3 K 0.77743 0.77743 0.50000 1.00000
K4 K 0.00000 0.77743 0.00000 1.00000
K5 K 0.77743 0.00000 0.00000 1.00000
K6 K 0.22257 0.22257 0.00000 1.00000
Er1 Er 0.33333 0.66667 0.25000 1.00000
Er2 Er 0.66667 0.33333 0.75000 1.00000
In1 In 0.00000 0.53085 0.50000 1.00000
In2 In 0.53085 0.00000 0.50000 1.00000
In3 In 0.46915 0.46915 0.50000 1.00000
In4 In 0.00000 0.46915 0.00000 1.00000
In5 In 0.46915 0.00000 0.00000 1.00000
In6 In 0.53085 0.53085 0.00000 1.00000
B1 B 0.20956 0.66776 0.71620 1.00000
B2 B 0.45820 0.79044 0.71620 1.00000
B3 B 0.33224 0.54180 0.71620 1.00000
B4 B 0.54180 0.33224 0.28380 1.00000
B5 B 0.66776 0.20956 0.28380 1.00000
B6 B 0.79044 0.45820 0.28380 1.00000
B7 B 0.79044 0.33224 0.21620 1.00000
B8 B 0.54180 0.20956 0.21620 1.00000
B9 B 0.66776 0.45820 0.21620 1.00000
B10 B 0.45820 0.66776 0.78380 1.00000
B11 B 0.33224 0.79044 0.78380 1.00000
B12 B 0.20956 0.54180 0.78380 1.00000
B13 B 0.25672 0.59149 0.60376 1.00000
B14 B 0.33477 0.74328 0.60376 1.00000
B15 B 0.40851 0.66523 0.60376 1.00000
B16 B 0.66523 0.40851 0.39624 1.00000
B17 B 0.59149 0.25672 0.39624 1.00000
B18 B 0.74328 0.33477 0.39624 1.00000
B19 B 0.74328 0.40851 0.10376 1.00000
B20 B 0.66523 0.25672 0.10376 1.00000
B21 B 0.59149 0.33477 0.10376 1.00000
B22 B 0.33477 0.59149 0.89624 1.00000
B23 B 0.40851 0.74328 0.89624 1.00000
B24 B 0.25672 0.66523 0.89624 1.00000
S1 S 0.07765 0.67526 0.69136 1.00000
S2 S 0.59761 0.92235 0.69136 1.00000
S3 S 0.32474 0.40239 0.69136 1.00000
S4 S 0.40239 0.32474 0.30864 1.00000
S5 S 0.67526 0.07765 0.30864 1.00000
S6 S 0.92235 0.59761 0.30864 1.00000
S7 S 0.92235 0.32474 0.19136 1.00000
S8 S 0.40239 0.07765 0.19136 1.00000
S9 S 0.67526 0.59761 0.19136 1.00000
S10 S 0.59761 0.67526 0.80864 1.00000
S11 S 0.32474 0.92235 0.80864 1.00000
S12 S 0.07765 0.40239 0.80864 1.00000
S13 S 0.17290 0.50991 0.43996 1.00000
S14 S 0.33700 0.82710 0.43996 1.00000
S15 S 0.49009 0.66300 0.43996 1.00000
S16 S 0.66300 0.49009 0.56004 1.00000
S17 S 0.50991 0.17290 0.56004 1.00000
S18 S 0.82710 0.33700 0.56004 1.00000
S19 S 0.82710 0.49009 0.93996 1.00000
S20 S 0.66300 0.17290 0.93996 1.00000
S21 S 0.50991 0.33700 0.93996 1.00000
S22 S 0.33700 0.50991 0.06004 1.00000
S23 S 0.49009 0.82710 0.06004 1.00000
S24 S 0.17290 0.66300 0.06004 1.00000
I1 I 0.00000 0.00000 0.75000 1.00000
I2 I 0.00000 0.00000 0.25000 1.00000
