Rb7Tm2(P2S7)3

Alexandria ALEX

Alex-ID: agm009697183 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb7Tm2(P2S7)3

Alex-ID

agm009697183

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,163.32

Å³

Cell a

11.4385

Cell b

11.8454

Cell c

16.4152

α angle

77.21

β angle

86.49

γ angle

87.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb7Tm2(P2S7)3

14.00 · 19.4%

4.00 · 5.6%

12.00 · 16.7%

42.00 · 58.3%

Energy & Stability

Energy above hull

0.0212

eV/atom

Formation energy

-1.3102

eV/atom

Corrected total energy

-364.0352

Raw total energy

-336.1698

Electronic Structure

Indirect band gap

1.8792

Direct band gap

1.8816

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B6C7D21_0_spg2

Decomposition

Rb3Tm(PS4)2 Rb2TmP2S7 RbPS3

Computed at

2025-02-26 16:45:17

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: agm009697183).

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 agm009697183
data_agm009697183
_cell_length_a     11.43846
_cell_length_b     11.84539
_cell_length_c     16.41524
_cell_angle_alpha  77.21493
_cell_angle_beta   86.48744
_cell_angle_gamma  87.07029
_cell_volume       2163.32054
_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
  Rb1 Rb 0.00575 0.48240 0.80545 1.00000
  Rb2 Rb 0.17022 0.57358 0.41120 1.00000
  Rb3 Rb 0.83604 0.91571 0.10251 1.00000
  Rb4 Rb 0.69457 0.34090 0.02388 1.00000
  Rb5 Rb 0.00655 0.01417 0.34165 1.00000
  Rb6 Rb 0.48754 0.74563 0.24568 1.00000
  Rb7 Rb 0.82991 0.42662 0.58881 1.00000
  Rb8 Rb 0.51253 0.25458 0.75421 1.00000
  Rb9 Rb 0.66096 0.30371 0.34277 1.00000
  Rb10 Rb 0.30573 0.65911 0.97610 1.00000
  Rb11 Rb 0.16377 0.08425 0.89759 1.00000
  Rb12 Rb 0.99319 0.98588 0.65835 1.00000
  Rb13 Rb 0.99443 0.51762 0.19456 1.00000
  Rb14 Rb 0.33868 0.69671 0.65715 1.00000
  Tm1 Tm 0.63664 0.83336 0.47263 1.00000
  Tm2 Tm 0.66895 0.87029 0.85117 1.00000
  Tm3 Tm 0.33105 0.12961 0.14893 1.00000
  Tm4 Tm 0.36338 0.16666 0.52740 1.00000
  P1 P 0.34339 0.37876 0.25048 1.00000
  P2 P 0.97745 0.77895 0.90009 1.00000
  P3 P 0.76879 0.58462 0.35074 1.00000
  P4 P 0.53342 0.08467 0.00510 1.00000
  P5 P 0.65668 0.62132 0.74942 1.00000
  P6 P 0.36306 0.95250 0.39893 1.00000
  P7 P 0.14609 0.24650 0.65317 1.00000
  P8 P 0.63690 0.04745 0.60114 1.00000
  P9 P 0.46650 0.91527 0.99495 1.00000
  P10 P 0.23124 0.41534 0.64927 1.00000
  P11 P 0.85390 0.75348 0.34683 1.00000
  P12 P 0.02260 0.22097 0.09989 1.00000
  S1 S 0.50968 0.04568 0.39384 1.00000
  S2 S 0.59004 0.21807 0.55155 1.00000
  S3 S 0.63052 0.59528 0.43427 1.00000
  S4 S 0.87815 0.75422 0.46866 1.00000
  S5 S 0.70317 0.04777 0.71543 1.00000
  S6 S 0.23320 0.01913 0.46961 1.00000
  S7 S 0.69782 0.45737 0.80416 1.00000
  S8 S 0.28010 0.41646 0.76572 1.00000
  S9 S 0.41003 0.78188 0.44848 1.00000
  S10 S 0.11029 0.54434 0.60945 1.00000
  S11 S 0.10648 0.75799 0.81642 1.00000
  S12 S 0.64020 0.64090 0.62545 1.00000
  S13 S 0.53329 0.70611 0.81239 1.00000
  S14 S 0.12185 0.24581 0.53134 1.00000
  S15 S 0.89499 0.93854 0.87668 1.00000
  S16 S 0.30255 0.54272 0.19562 1.00000
  S17 S 0.17108 0.32956 0.11196 1.00000
  S18 S 0.29660 0.95220 0.28470 1.00000
  S19 S 0.32612 0.88989 0.07557 1.00000
  S20 S 0.72500 0.88084 0.31071 1.00000
  S21 S 0.98820 0.28199 0.98040 1.00000
  S22 S 0.39562 0.20262 0.98118 1.00000
  S23 S 0.71995 0.58350 0.23428 1.00000
  S24 S 0.10507 0.06141 0.12323 1.00000
  S25 S 0.00158 0.23164 0.73037 1.00000
  S26 S 0.46679 0.29380 0.18767 1.00000
  S27 S 0.82895 0.67039 0.88793 1.00000
  S28 S 0.60433 0.79732 0.01891 1.00000
  S29 S 0.36950 0.40467 0.56574 1.00000
  S30 S 0.18968 0.27434 0.24169 1.00000
  S31 S 0.99842 0.76834 0.26964 1.00000
  S32 S 0.49030 0.95428 0.60616 1.00000
  S33 S 0.81035 0.72582 0.75823 1.00000
  S34 S 0.56560 0.06317 0.12866 1.00000
  S35 S 0.67381 0.10999 0.92448 1.00000
  S36 S 0.88977 0.45565 0.39055 1.00000
  S37 S 0.01190 0.71807 0.01959 1.00000
  S38 S 0.89356 0.24183 0.18357 1.00000
  S39 S 0.43433 0.93670 0.87140 1.00000
  S40 S 0.35942 0.35915 0.37451 1.00000
  S41 S 0.76682 0.98082 0.53049 1.00000
  S42 S 0.27498 0.11914 0.68929 1.00000

Get direct link