K3Tm(PS4)2

Alexandria ALEX

Alex-ID: agm011662311 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K3Tm(PS4)2

Alex-ID

agm011662311

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

771.20

Å³

Cell a

9.0354

Cell b

10.3710

Cell c

10.7221

α angle

61.12

β angle

76.66

γ angle

61.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3Tm(PS4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4368

eV/atom

Corrected total energy

-143.4640

Raw total energy

-132.8487

Electronic Structure

Indirect band gap

2.4017

Direct band gap

2.4831

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

K3Tm(PS4)2

Computed at

2024-12-06 03:14:59

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: agm011662311).

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 agm011662311
data_agm011662311
_cell_length_a     9.03543
_cell_length_b     10.37105
_cell_length_c     10.72206
_cell_angle_alpha  61.12309
_cell_angle_beta   76.65928
_cell_angle_gamma  61.23068
_cell_volume       771.20077
_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 0.74990 0.00529 0.98892 1.00000
  K2 K 0.25010 0.99471 0.01108 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  K5 K 0.25002 0.74300 0.51622 1.00000
  K6 K 0.74998 0.25700 0.48378 1.00000
  Tm1 Tm 0.75018 0.75556 0.48839 1.00000
  Tm2 Tm 0.24982 0.24444 0.51161 1.00000
  P1 P 0.59749 0.90878 0.74705 1.00000
  P2 P 0.90268 0.34356 0.74626 1.00000
  P3 P 0.40251 0.09122 0.25295 1.00000
  P4 P 0.09732 0.65644 0.25374 1.00000
  S1 S 0.62600 0.76920 0.95978 1.00000
  S2 S 0.87355 0.27082 0.95887 1.00000
  S3 S 0.37400 0.23080 0.04022 1.00000
  S4 S 0.12645 0.72918 0.04113 1.00000
  S5 S 0.52658 0.84700 0.29388 1.00000
  S6 S 0.97255 0.85989 0.29444 1.00000
  S7 S 0.47342 0.15300 0.70612 1.00000
  S8 S 0.02745 0.14011 0.70556 1.00000
  S9 S 0.54906 0.12745 0.34288 1.00000
  S10 S 0.95049 0.53091 0.34240 1.00000
  S11 S 0.45094 0.87255 0.65712 1.00000
  S12 S 0.04951 0.46909 0.65760 1.00000
  S13 S 0.67177 0.49244 0.64289 1.00000
  S14 S 0.82880 0.86199 0.64518 1.00000
  S15 S 0.32823 0.50756 0.35711 1.00000
  S16 S 0.17120 0.13801 0.35482 1.00000

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