K7Tm2(P2S7)3
Alexandria ALEXAlex-ID: agm009693129 · Space group: P-1 (#2)
Basic Information
Formula
K7Tm2(P2S7)3
Alex-ID
agm009693129
Elements
4
Sites
72
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,029.25
ų
Cell a
11.0931
Å
Cell b
11.6150
Å
Cell c
16.2231
Å
α angle
76.71
°
β angle
86.53
°
γ angle
87.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7Tm2(P2S7)3
K
14.00 · 19.4%
Tm
4.00 · 5.6%
P
12.00 · 16.7%
S
42.00 · 58.3%
Energy & Stability
Energy above hull
0.0188
eV/atom
Formation energy
-1.3036
eV/atom
Corrected total energy
-365.4454
eV
Raw total energy
-337.5801
eV
Electronic Structure
Indirect band gap
1.9358
eV
Direct band gap
1.9428
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C7D21_0_spg2
Decomposition
K3Tm(PS4)2 K3Tm3(PS4)4 KPS3 K2PS3
Computed at
2025-04-07 01:17:04.312246
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: agm009693129).
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 agm009693129
data_agm009693129
_cell_length_a 11.09313
_cell_length_b 11.61495
_cell_length_c 16.22309
_cell_angle_alpha 76.70664
_cell_angle_beta 86.53353
_cell_angle_gamma 87.21144
_cell_volume 2029.25321
_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 0.01221 0.48743 0.80248 1.00000
K2 K 0.16163 0.56648 0.41590 1.00000
K3 K 0.83786 0.90207 0.10500 1.00000
K4 K 0.69436 0.33645 0.01985 1.00000
K5 K 0.00831 0.00724 0.33222 1.00000
K6 K 0.48495 0.73905 0.25369 1.00000
K7 K 0.83837 0.43352 0.58410 1.00000
K8 K 0.51505 0.26095 0.74631 1.00000
K9 K 0.65636 0.30589 0.33991 1.00000
K10 K 0.30564 0.66355 0.98015 1.00000
K11 K 0.16214 0.09793 0.89500 1.00000
K12 K 0.99169 0.99276 0.66778 1.00000
K13 K 0.98779 0.51257 0.19752 1.00000
K14 K 0.34364 0.69411 0.66009 1.00000
Tm1 Tm 0.63733 0.83080 0.47530 1.00000
Tm2 Tm 0.66994 0.86917 0.85314 1.00000
Tm3 Tm 0.33006 0.13083 0.14686 1.00000
Tm4 Tm 0.36267 0.16920 0.52470 1.00000
P1 P 0.34165 0.38573 0.24859 1.00000
P2 P 0.98632 0.77431 0.90397 1.00000
P3 P 0.76626 0.57828 0.35027 1.00000
P4 P 0.53473 0.08749 0.00127 1.00000
P5 P 0.65835 0.61427 0.75141 1.00000
P6 P 0.35738 0.95291 0.39899 1.00000
P7 P 0.14293 0.25149 0.65447 1.00000
P8 P 0.64262 0.04709 0.60101 1.00000
P9 P 0.46527 0.91251 0.99873 1.00000
P10 P 0.23374 0.42172 0.64973 1.00000
P11 P 0.85707 0.74851 0.34553 1.00000
P12 P 0.01368 0.22569 0.09603 1.00000
S1 S 0.50830 0.04923 0.39361 1.00000
S2 S 0.59780 0.22068 0.54572 1.00000
S3 S 0.62526 0.58929 0.43534 1.00000
S4 S 0.88556 0.74752 0.46843 1.00000
S5 S 0.70323 0.05389 0.71735 1.00000
S6 S 0.22159 0.02570 0.46519 1.00000
S7 S 0.70441 0.44749 0.80690 1.00000
S8 S 0.28608 0.42017 0.76756 1.00000
S9 S 0.40220 0.77932 0.45428 1.00000
S10 S 0.11081 0.55541 0.60953 1.00000
S11 S 0.11888 0.75481 0.81887 1.00000
S12 S 0.63899 0.63195 0.62603 1.00000
S13 S 0.53059 0.69925 0.81496 1.00000
S14 S 0.11444 0.25248 0.53157 1.00000
S15 S 0.90270 0.93775 0.88161 1.00000
S16 S 0.29559 0.55251 0.19310 1.00000
S17 S 0.16611 0.33540 0.11003 1.00000
S18 S 0.29677 0.94611 0.28265 1.00000
S19 S 0.32525 0.88755 0.08439 1.00000
S20 S 0.72611 0.88034 0.30926 1.00000
S21 S 0.98040 0.29030 0.97453 1.00000
S22 S 0.39182 0.20655 0.97689 1.00000
S23 S 0.71392 0.57983 0.23244 1.00000
S24 S 0.09730 0.06225 0.11839 1.00000
S25 S 0.99481 0.23902 0.73331 1.00000
S26 S 0.46941 0.30075 0.18504 1.00000
S27 S 0.83389 0.66460 0.88997 1.00000
S28 S 0.60818 0.79345 0.02311 1.00000
S29 S 0.37474 0.41071 0.56466 1.00000
S30 S 0.18444 0.27581 0.24158 1.00000
S31 S 0.00519 0.76098 0.26669 1.00000
S32 S 0.49170 0.95077 0.60639 1.00000
S33 S 0.81556 0.72419 0.75842 1.00000
S34 S 0.57455 0.07040 0.12462 1.00000
S35 S 0.67475 0.11245 0.91561 1.00000
S36 S 0.88919 0.44459 0.39047 1.00000
S37 S 0.01960 0.70970 0.02547 1.00000
S38 S 0.88112 0.24519 0.18113 1.00000
S39 S 0.42545 0.92960 0.87538 1.00000
S40 S 0.36101 0.36805 0.37397 1.00000
S41 S 0.77841 0.97430 0.53481 1.00000
S42 S 0.27389 0.11966 0.69074 1.00000
