K7TiP4
Alexandria ALEXAlex-ID: agm020054875 · Space group: Pnma (#62)
Basic Information
Formula
K7TiP4
Alex-ID
agm020054875
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,529.64
ų
Cell a
8.2946
Å
Cell b
10.0438
Å
Cell c
18.3609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7TiP4
K
28.00 · 58.3%
Ti
4.00 · 8.3%
P
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0263
eV/atom
Formation energy
-0.3975
eV/atom
Corrected total energy
-168.0785
eV
Raw total energy
-168.0785
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
41.1458
Total magnetisation
4.5137
μB
Additional Information
Prototype ID
AB4C7_1017_spg62
Decomposition
K2TiP2 K5P4 K
Computed at
2024-09-25 06:23:49.628359
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: agm020054875).
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 agm020054875
data_agm020054875
_cell_length_a 8.29460
_cell_length_b 10.04381
_cell_length_c 18.36092
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1529.63674
_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 0.93385 0.25000 0.49293 1.00000
K2 K 0.06615 0.75000 0.50707 1.00000
K3 K 0.43385 0.75000 0.00707 1.00000
K4 K 0.56615 0.25000 0.99293 1.00000
K5 K 0.21450 0.03506 0.41427 1.00000
K6 K 0.78550 0.96494 0.58573 1.00000
K7 K 0.71450 0.96494 0.08573 1.00000
K8 K 0.78550 0.53506 0.58573 1.00000
K9 K 0.28550 0.03506 0.91427 1.00000
K10 K 0.21450 0.46494 0.41427 1.00000
K11 K 0.28550 0.46494 0.91427 1.00000
K12 K 0.71450 0.53506 0.08573 1.00000
K13 K 0.02077 0.04653 0.23875 1.00000
K14 K 0.97923 0.95347 0.76125 1.00000
K15 K 0.52077 0.95347 0.26125 1.00000
K16 K 0.97923 0.54653 0.76125 1.00000
K17 K 0.47923 0.04653 0.73875 1.00000
K18 K 0.02077 0.45347 0.23875 1.00000
K19 K 0.47923 0.45347 0.73875 1.00000
K20 K 0.52077 0.54653 0.26125 1.00000
K21 K 0.68762 0.25000 0.33793 1.00000
K22 K 0.31238 0.75000 0.66207 1.00000
K23 K 0.18762 0.75000 0.16207 1.00000
K24 K 0.81238 0.25000 0.83793 1.00000
K25 K 0.03795 0.25000 0.06140 1.00000
K26 K 0.96205 0.75000 0.93860 1.00000
K27 K 0.53795 0.75000 0.43860 1.00000
K28 K 0.46205 0.25000 0.56140 1.00000
Ti1 Ti 0.41201 0.25000 0.16294 1.00000
Ti2 Ti 0.58799 0.75000 0.83706 1.00000
Ti3 Ti 0.91201 0.75000 0.33706 1.00000
Ti4 Ti 0.08799 0.25000 0.66294 1.00000
P1 P 0.70465 0.25000 0.16256 1.00000
P2 P 0.29535 0.75000 0.83744 1.00000
P3 P 0.20465 0.75000 0.33744 1.00000
P4 P 0.79535 0.25000 0.66256 1.00000
P5 P 0.31638 0.25000 0.28706 1.00000
P6 P 0.68362 0.75000 0.71294 1.00000
P7 P 0.81638 0.75000 0.21294 1.00000
P8 P 0.18362 0.25000 0.78706 1.00000
P9 P 0.32406 0.04677 0.09975 1.00000
P10 P 0.67594 0.95323 0.90025 1.00000
P11 P 0.82406 0.95323 0.40025 1.00000
P12 P 0.67594 0.54677 0.90025 1.00000
P13 P 0.17594 0.04677 0.59975 1.00000
P14 P 0.32406 0.45323 0.09975 1.00000
P15 P 0.17594 0.45323 0.59975 1.00000
P16 P 0.82406 0.54677 0.40025 1.00000
