K3Tm5(PS4)6
Alexandria ALEXAlex-ID: agm017186676 · Space group: Cc (#9)
Basic Information
Formula
K3Tm5(PS4)6
Alex-ID
agm017186676
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,135.68
ų
Cell a
10.3403
Å
Cell b
10.3403
Å
Cell c
20.7631
Å
α angle
80.42
°
β angle
99.58
°
γ angle
99.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Tm5(PS4)6
K
6.00 · 7.9%
Tm
10.00 · 13.2%
P
12.00 · 15.8%
S
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0115
eV/atom
Formation energy
-1.4642
eV/atom
Corrected total energy
-425.6436
eV
Raw total energy
-393.7975
eV
Electronic Structure
Indirect band gap
2.3928
eV
Direct band gap
2.4192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_4_spg9
Decomposition
K3Tm3(PS4)4 TmPS4
Computed at
2025-04-01 18:42:50
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: agm017186676).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017186676
data_agm017186676
_cell_length_a 10.34032
_cell_length_b 10.34032
_cell_length_c 20.76315
_cell_angle_alpha 80.41983
_cell_angle_beta 99.58017
_cell_angle_gamma 99.72217
_cell_volume 2135.67858
_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 0.45942 0.82653 0.21807 1.00000
K2 K 0.82982 0.46660 0.27574 1.00000
K3 K 0.53340 0.17018 0.77574 1.00000
K4 K 0.17347 0.54058 0.71807 1.00000
K5 K 0.44972 0.97882 0.45011 1.00000
K6 K 0.02118 0.55028 0.95011 1.00000
Tm1 Tm 0.04409 0.04651 0.25052 1.00000
Tm2 Tm 0.95349 0.95591 0.75052 1.00000
Tm3 Tm 0.49781 0.28974 0.06662 1.00000
Tm4 Tm 0.28956 0.49542 0.43434 1.00000
Tm5 Tm 0.50458 0.71044 0.93434 1.00000
Tm6 Tm 0.71026 0.50219 0.56662 1.00000
Tm7 Tm 0.82969 0.92636 0.06652 1.00000
Tm8 Tm 0.92332 0.83135 0.43651 1.00000
Tm9 Tm 0.16865 0.07668 0.93651 1.00000
Tm10 Tm 0.07364 0.17031 0.56652 1.00000
P1 P 0.60607 0.66368 0.41053 1.00000
P2 P 0.66580 0.60775 0.08957 1.00000
P3 P 0.39225 0.33420 0.58957 1.00000
P4 P 0.33632 0.39393 0.91053 1.00000
P5 P 0.73751 0.13622 0.16295 1.00000
P6 P 0.13738 0.73745 0.33935 1.00000
P7 P 0.26255 0.86262 0.83935 1.00000
P8 P 0.86378 0.26249 0.66295 1.00000
P9 P 0.16198 0.08971 0.10406 1.00000
P10 P 0.08604 0.16283 0.39817 1.00000
P11 P 0.83717 0.91396 0.89817 1.00000
P12 P 0.91029 0.83802 0.60406 1.00000
S1 S 0.78069 0.94642 0.19318 1.00000
S2 S 0.94891 0.78443 0.30975 1.00000
S3 S 0.21557 0.05109 0.80975 1.00000
S4 S 0.05358 0.21931 0.69318 1.00000
S5 S 0.56488 0.76985 0.06459 1.00000
S6 S 0.77024 0.56657 0.43592 1.00000
S7 S 0.43343 0.22976 0.93592 1.00000
S8 S 0.23015 0.43512 0.56459 1.00000
S9 S 0.46601 0.57055 0.34697 1.00000
S10 S 0.57105 0.46715 0.15280 1.00000
S11 S 0.53285 0.42895 0.65280 1.00000
S12 S 0.42945 0.53399 0.84697 1.00000
S13 S 0.52657 0.66686 0.49599 1.00000
S14 S 0.66923 0.52862 0.00404 1.00000
S15 S 0.47138 0.33077 0.50404 1.00000
S16 S 0.33314 0.47343 0.99599 1.00000
S17 S 0.56654 0.15583 0.19430 1.00000
S18 S 0.15333 0.56640 0.30769 1.00000
S19 S 0.43360 0.84667 0.80769 1.00000
S20 S 0.84417 0.43346 0.69430 1.00000
S21 S 0.69645 0.15468 0.06023 1.00000
S22 S 0.16009 0.69995 0.44210 1.00000
S23 S 0.30005 0.83991 0.94210 1.00000
S24 S 0.84532 0.30355 0.56023 1.00000
S25 S 0.22948 0.20941 0.17295 1.00000
S26 S 0.21023 0.22825 0.33100 1.00000
S27 S 0.77175 0.78977 0.83100 1.00000
S28 S 0.79059 0.77052 0.67295 1.00000
S29 S 0.67026 0.85262 0.37171 1.00000
S30 S 0.85238 0.67394 0.12910 1.00000
S31 S 0.32606 0.14762 0.62910 1.00000
S32 S 0.14738 0.32974 0.87171 1.00000
S33 S 0.26081 0.90545 0.30959 1.00000
S34 S 0.90634 0.25802 0.19044 1.00000
S35 S 0.74198 0.09366 0.69044 1.00000
S36 S 0.09455 0.73919 0.80959 1.00000
S37 S 0.31628 0.05213 0.06199 1.00000
S38 S 0.05019 0.31684 0.44038 1.00000
S39 S 0.68316 0.94981 0.94038 1.00000
S40 S 0.94787 0.68372 0.56199 1.00000
S41 S 0.90915 0.07327 0.35413 1.00000
S42 S 0.07115 0.91231 0.14760 1.00000
S43 S 0.08769 0.92885 0.64760 1.00000
S44 S 0.92673 0.09085 0.85413 1.00000
S45 S 0.15265 0.02415 0.47528 1.00000
S46 S 0.02493 0.15762 0.02695 1.00000
S47 S 0.84238 0.97507 0.52695 1.00000
S48 S 0.97585 0.84735 0.97528 1.00000
