K7TaP4
Alexandria ALEXAlex-ID: agm020101035 · Space group: Pnma (#62)
Basic Information
Formula
K7TaP4
Alex-ID
agm020101035
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,520.03
ų
Cell a
8.2582
Å
Cell b
10.0285
Å
Cell c
18.3541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7TaP4
K
28.00 · 58.3%
Ta
4.00 · 8.3%
P
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4323
eV/atom
Corrected total energy
-185.5797
eV
Raw total energy
-185.5797
eV
Electronic Structure
Indirect band gap
1.0430
eV
Direct band gap
1.0430
eV
DOS at Fermi level
-0.0823
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C7_1017_spg62
Decomposition
K7TaP4
Computed at
2024-11-03 01:06:10.435372
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: agm020101035).
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 agm020101035
data_agm020101035
_cell_length_a 8.25815
_cell_length_b 10.02850
_cell_length_c 18.35407
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1520.02706
_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 0.43314 0.75000 0.49100 1.00000
K2 K 0.56686 0.25000 0.50900 1.00000
K3 K 0.93314 0.25000 0.00900 1.00000
K4 K 0.06686 0.75000 0.99100 1.00000
K5 K 0.70900 0.53481 0.41309 1.00000
K6 K 0.29100 0.46519 0.58691 1.00000
K7 K 0.20900 0.46519 0.08691 1.00000
K8 K 0.29100 0.03481 0.58691 1.00000
K9 K 0.79100 0.53481 0.91309 1.00000
K10 K 0.70900 0.96519 0.41309 1.00000
K11 K 0.79100 0.96519 0.91309 1.00000
K12 K 0.20900 0.03481 0.08691 1.00000
K13 K 0.51994 0.54796 0.23643 1.00000
K14 K 0.48006 0.45204 0.76357 1.00000
K15 K 0.01994 0.45204 0.26357 1.00000
K16 K 0.48006 0.04796 0.76357 1.00000
K17 K 0.98006 0.54796 0.73643 1.00000
K18 K 0.51994 0.95204 0.23643 1.00000
K19 K 0.98006 0.95204 0.73643 1.00000
K20 K 0.01994 0.04796 0.26357 1.00000
K21 K 0.18742 0.75000 0.33628 1.00000
K22 K 0.81258 0.25000 0.66372 1.00000
K23 K 0.68742 0.25000 0.16372 1.00000
K24 K 0.31258 0.75000 0.83628 1.00000
K25 K 0.53135 0.75000 0.05636 1.00000
K26 K 0.46865 0.25000 0.94364 1.00000
K27 K 0.03135 0.25000 0.44364 1.00000
K28 K 0.96865 0.75000 0.55636 1.00000
Ta1 Ta 0.90757 0.75000 0.16267 1.00000
Ta2 Ta 0.09243 0.25000 0.83733 1.00000
Ta3 Ta 0.40757 0.25000 0.33733 1.00000
Ta4 Ta 0.59243 0.75000 0.66267 1.00000
P1 P 0.20221 0.75000 0.16202 1.00000
P2 P 0.79779 0.25000 0.83798 1.00000
P3 P 0.70221 0.25000 0.33798 1.00000
P4 P 0.29779 0.75000 0.66202 1.00000
P5 P 0.81552 0.75000 0.28773 1.00000
P6 P 0.18448 0.25000 0.71227 1.00000
P7 P 0.31552 0.25000 0.21227 1.00000
P8 P 0.68448 0.75000 0.78773 1.00000
P9 P 0.81797 0.54823 0.09888 1.00000
P10 P 0.18203 0.45177 0.90112 1.00000
P11 P 0.31797 0.45177 0.40112 1.00000
P12 P 0.18203 0.04823 0.90112 1.00000
P13 P 0.68203 0.54823 0.59888 1.00000
P14 P 0.81797 0.95177 0.09888 1.00000
P15 P 0.68203 0.95177 0.59888 1.00000
P16 P 0.31797 0.04823 0.40112 1.00000
