K3Tb3(PSe4)4
Alexandria ALEXAlex-ID: agm016547366 · Space group: C2/c (#15)
Basic Information
Formula
K3Tb3(PSe4)4
Alex-ID
agm016547366
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,610.74
ų
Cell a
10.4195
Å
Cell b
10.4224
Å
Cell c
15.6148
Å
α angle
88.59
°
β angle
88.61
°
γ angle
71.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Tb3(PSe4)4
K
6.00 · 11.5%
Tb
6.00 · 11.5%
P
8.00 · 15.4%
Se
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8955
eV/atom
Corrected total energy
-235.9516
eV
Raw total energy
-235.9516
eV
Electronic Structure
Indirect band gap
1.4585
eV
Direct band gap
1.4585
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B3C4D16_17_spg15
Decomposition
K3Tb3(PSe4)4
Computed at
2025-01-19 05:30:35
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: agm016547366).
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 agm016547366
data_agm016547366
_cell_length_a 10.41954
_cell_length_b 10.42244
_cell_length_c 15.61479
_cell_angle_alpha 88.59254
_cell_angle_beta 88.60716
_cell_angle_gamma 71.86336
_cell_volume 1610.73699
_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 0.97036 0.60524 0.33674 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
K3 K 0.60516 0.97044 0.83690 1.00000
K4 K 0.02964 0.39476 0.66326 1.00000
K5 K 0.39484 0.02956 0.16310 1.00000
K6 K 0.00000 0.00000 0.50000 1.00000
Tb1 Tb 0.74823 0.25176 0.25008 1.00000
Tb2 Tb 0.25177 0.74824 0.74992 1.00000
Tb3 Tb 0.51135 0.74774 0.49017 1.00000
Tb4 Tb 0.48865 0.25226 0.50983 1.00000
Tb5 Tb 0.25227 0.48863 0.00984 1.00000
Tb6 Tb 0.74773 0.51137 0.99016 1.00000
P1 P 0.03807 0.33641 0.13931 1.00000
P2 P 0.76330 0.39767 0.47429 1.00000
P3 P 0.33636 0.03812 0.63920 1.00000
P4 P 0.96193 0.66359 0.86069 1.00000
P5 P 0.23670 0.60233 0.52571 1.00000
P6 P 0.60230 0.23676 0.02573 1.00000
P7 P 0.66364 0.96188 0.36080 1.00000
P8 P 0.39770 0.76324 0.97427 1.00000
Se1 Se 0.46152 0.57443 0.89529 1.00000
Se2 Se 0.58672 0.80101 0.31505 1.00000
Se3 Se 0.25970 0.73608 0.41687 1.00000
Se4 Se 0.20999 0.41377 0.47695 1.00000
Se5 Se 0.42555 0.53860 0.60473 1.00000
Se6 Se 0.28876 0.92733 0.88416 1.00000
Se7 Se 0.16858 0.52038 0.82883 1.00000
Se8 Se 0.05587 0.32010 0.99744 1.00000
Se9 Se 0.83142 0.47962 0.17117 1.00000
Se10 Se 0.47971 0.83152 0.67116 1.00000
Se11 Se 0.80107 0.58659 0.81499 1.00000
Se12 Se 0.04248 0.14056 0.20035 1.00000
Se13 Se 0.95752 0.85944 0.79965 1.00000
Se14 Se 0.67990 0.94404 0.50267 1.00000
Se15 Se 0.52029 0.16848 0.32884 1.00000
Se16 Se 0.79001 0.58623 0.52305 1.00000
Se17 Se 0.53848 0.42557 0.10471 1.00000
Se18 Se 0.41365 0.21006 0.97699 1.00000
Se19 Se 0.07254 0.71117 0.61579 1.00000
Se20 Se 0.19893 0.41341 0.18501 1.00000
Se21 Se 0.94413 0.67990 0.00256 1.00000
Se22 Se 0.71124 0.07267 0.11584 1.00000
Se23 Se 0.92746 0.28883 0.38421 1.00000
Se24 Se 0.14047 0.04239 0.70018 1.00000
Se25 Se 0.74030 0.26392 0.58313 1.00000
Se26 Se 0.57445 0.46140 0.39527 1.00000
Se27 Se 0.41328 0.19899 0.68495 1.00000
Se28 Se 0.26404 0.74022 0.08314 1.00000
Se29 Se 0.73596 0.25978 0.91686 1.00000
Se30 Se 0.32010 0.05596 0.49733 1.00000
Se31 Se 0.85953 0.95761 0.29982 1.00000
Se32 Se 0.58635 0.78994 0.02301 1.00000
