KNdTi6CCl18
Alexandria ALEXAlex-ID: agm011069351 · Space group: P-31c (#163)
Basic Information
Formula
KNdTi6CCl18
Alex-ID
agm011069351
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,335.39
ų
Cell a
9.3728
Å
Cell b
9.3728
Å
Cell c
17.5526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNdTi6CCl18
K
2.00 · 3.7%
Nd
2.00 · 3.7%
Ti
12.00 · 22.2%
C
2.00 · 3.7%
Cl
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0002
eV/atom
Formation energy
-2.1317
eV/atom
Corrected total energy
-285.1848
eV
Raw total energy
-285.1848
eV
Electronic Structure
Indirect band gap
1.1314
eV
Direct band gap
1.1368
eV
DOS at Fermi level
-0.1569
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD6E18_1_spg163
Decomposition
K4Ti6CCl18 KNd2Cl7 Ti6CCl14
Computed at
2025-01-22 10:15:17
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: agm011069351).
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 agm011069351
data_agm011069351
_cell_length_a 9.37278
_cell_length_b 9.37278
_cell_length_c 17.55257
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1335.39052
_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 0.33333 0.66667 0.75000 1.00000
K2 K 0.66667 0.33333 0.25000 1.00000
Nd1 Nd 0.66667 0.33333 0.75000 1.00000
Nd2 Nd 0.33333 0.66667 0.25000 1.00000
Ti1 Ti 0.83547 0.03626 0.56976 1.00000
Ti2 Ti 0.16453 0.96374 0.43024 1.00000
Ti3 Ti 0.96374 0.79921 0.56976 1.00000
Ti4 Ti 0.83547 0.79921 0.93024 1.00000
Ti5 Ti 0.03626 0.20079 0.43024 1.00000
Ti6 Ti 0.16453 0.20079 0.06976 1.00000
Ti7 Ti 0.20079 0.16453 0.56976 1.00000
Ti8 Ti 0.96374 0.16453 0.93024 1.00000
Ti9 Ti 0.79921 0.83547 0.43024 1.00000
Ti10 Ti 0.03626 0.83547 0.06976 1.00000
Ti11 Ti 0.20079 0.03626 0.93024 1.00000
Ti12 Ti 0.79921 0.96374 0.06976 1.00000
C1 C 0.00000 0.00000 0.50000 1.00000
C2 C 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.26355 0.40839 0.50047 1.00000
Cl2 Cl 0.73645 0.59161 0.49953 1.00000
Cl3 Cl 0.59161 0.85516 0.50047 1.00000
Cl4 Cl 0.26355 0.85516 0.99953 1.00000
Cl5 Cl 0.40839 0.14484 0.49953 1.00000
Cl6 Cl 0.73645 0.14484 0.00047 1.00000
Cl7 Cl 0.14484 0.73645 0.50047 1.00000
Cl8 Cl 0.59161 0.73645 0.99953 1.00000
Cl9 Cl 0.85516 0.26355 0.49953 1.00000
Cl10 Cl 0.40839 0.26355 0.00047 1.00000
Cl11 Cl 0.14484 0.40839 0.99953 1.00000
Cl12 Cl 0.85516 0.59161 0.00047 1.00000
Cl13 Cl 0.04017 0.22443 0.65615 1.00000
Cl14 Cl 0.95983 0.77557 0.34385 1.00000
Cl15 Cl 0.77557 0.81574 0.65615 1.00000
Cl16 Cl 0.04017 0.81574 0.84385 1.00000
Cl17 Cl 0.22443 0.18426 0.34385 1.00000
Cl18 Cl 0.95983 0.18426 0.15615 1.00000
Cl19 Cl 0.18426 0.95983 0.65615 1.00000
Cl20 Cl 0.77557 0.95983 0.84385 1.00000
Cl21 Cl 0.81574 0.04017 0.34385 1.00000
Cl22 Cl 0.22443 0.04017 0.15615 1.00000
Cl23 Cl 0.18426 0.22443 0.84385 1.00000
Cl24 Cl 0.81574 0.77557 0.15615 1.00000
Cl25 Cl 0.63019 0.07273 0.66029 1.00000
Cl26 Cl 0.36981 0.92727 0.33971 1.00000
Cl27 Cl 0.92727 0.55746 0.66029 1.00000
Cl28 Cl 0.63019 0.55746 0.83971 1.00000
Cl29 Cl 0.07273 0.44254 0.33971 1.00000
Cl30 Cl 0.36981 0.44254 0.16029 1.00000
Cl31 Cl 0.44254 0.36981 0.66029 1.00000
Cl32 Cl 0.92727 0.36981 0.83971 1.00000
Cl33 Cl 0.55746 0.63019 0.33971 1.00000
Cl34 Cl 0.07273 0.63019 0.16029 1.00000
Cl35 Cl 0.44254 0.07273 0.83971 1.00000
Cl36 Cl 0.55746 0.92727 0.16029 1.00000
