K7TiSb4
Alexandria ALEXAlex-ID: agm020050882 · Space group: Pnma (#62)
Basic Information
Formula
K7TiSb4
Alex-ID
agm020050882
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,938.85
ų
Cell a
8.9335
Å
Cell b
10.9227
Å
Cell c
19.8697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7TiSb4
K
28.00 · 58.3%
Ti
4.00 · 8.3%
Sb
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0435
eV/atom
Formation energy
-0.4170
eV/atom
Corrected total energy
-148.4130
eV
Raw total energy
-148.4130
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
50.6478
Total magnetisation
2.7240
μB
Additional Information
Prototype ID
AB4C7_1017_spg62
Decomposition
K8TiSb4 TiSb KSb
Computed at
2024-09-26 16:16:24.477096
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: agm020050882).
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 agm020050882
data_agm020050882
_cell_length_a 8.93349
_cell_length_b 10.92272
_cell_length_c 19.86970
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1938.84535
_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 0.43891 0.75000 0.49467 1.00000
K2 K 0.56109 0.25000 0.50533 1.00000
K3 K 0.93891 0.25000 0.00533 1.00000
K4 K 0.06109 0.75000 0.99467 1.00000
K5 K 0.72212 0.53338 0.41626 1.00000
K6 K 0.27788 0.46662 0.58374 1.00000
K7 K 0.22212 0.46662 0.08374 1.00000
K8 K 0.27788 0.03338 0.58374 1.00000
K9 K 0.77788 0.53338 0.91626 1.00000
K10 K 0.72212 0.96662 0.41626 1.00000
K11 K 0.77788 0.96662 0.91626 1.00000
K12 K 0.22212 0.03338 0.08374 1.00000
K13 K 0.52175 0.54251 0.24078 1.00000
K14 K 0.47825 0.45749 0.75922 1.00000
K15 K 0.02175 0.45749 0.25922 1.00000
K16 K 0.47825 0.04251 0.75922 1.00000
K17 K 0.97825 0.54251 0.74078 1.00000
K18 K 0.52175 0.95749 0.24078 1.00000
K19 K 0.97825 0.95749 0.74078 1.00000
K20 K 0.02175 0.04251 0.25922 1.00000
K21 K 0.19033 0.75000 0.34046 1.00000
K22 K 0.80967 0.25000 0.65954 1.00000
K23 K 0.69033 0.25000 0.15954 1.00000
K24 K 0.30967 0.75000 0.84046 1.00000
K25 K 0.54171 0.75000 0.06292 1.00000
K26 K 0.45829 0.25000 0.93708 1.00000
K27 K 0.04171 0.25000 0.43708 1.00000
K28 K 0.95829 0.75000 0.56292 1.00000
Ti1 Ti 0.91291 0.75000 0.16292 1.00000
Ti2 Ti 0.08709 0.25000 0.83708 1.00000
Ti3 Ti 0.41291 0.25000 0.33708 1.00000
Ti4 Ti 0.58709 0.75000 0.66292 1.00000
Sb1 Sb 0.21633 0.75000 0.16470 1.00000
Sb2 Sb 0.78367 0.25000 0.83530 1.00000
Sb3 Sb 0.71633 0.25000 0.33530 1.00000
Sb4 Sb 0.28367 0.75000 0.66470 1.00000
Sb5 Sb 0.81363 0.75000 0.29123 1.00000
Sb6 Sb 0.18637 0.25000 0.70877 1.00000
Sb7 Sb 0.31363 0.25000 0.20877 1.00000
Sb8 Sb 0.68637 0.75000 0.79123 1.00000
Sb9 Sb 0.82437 0.53926 0.09758 1.00000
Sb10 Sb 0.17563 0.46074 0.90242 1.00000
Sb11 Sb 0.32437 0.46074 0.40242 1.00000
Sb12 Sb 0.17563 0.03926 0.90242 1.00000
Sb13 Sb 0.67563 0.53926 0.59758 1.00000
Sb14 Sb 0.82437 0.96074 0.09758 1.00000
Sb15 Sb 0.67563 0.96074 0.59758 1.00000
Sb16 Sb 0.32437 0.03926 0.40242 1.00000
