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Rb5Tm2H2S6O25

Alexandria ALEX

Alex-ID: agm006278908 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Rb5Tm2H2S6O25
Alex-ID
agm006278908
Elements
5
Sites
80
Space group
Cc (#9)
Crystal system
monoclinic
Volume
1,211.53
ų
Cell a
9.8155
Å
Cell b
9.8155
Å
Cell c
20.1596
Å
α angle
68.61
°
β angle
68.61
°
γ angle
42.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Tm2H2S6O25
Rb
10.00 · 12.5%
Tm
4.00 · 5.0%
H
4.00 · 5.0%
S
12.00 · 15.0%
O
50.00 · 62.5%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-2.4147
eV/atom
Corrected total energy
-531.1333
eV
Raw total energy
-488.0573
eV

Electronic Structure

Indirect band gap
0.0511
eV
Direct band gap
0.0545
eV
DOS at Fermi level
22.6108
Total magnetisation
2.5470
μB

Additional Information

Prototype ID

A2B2C5D6E25_0_spg9

Decomposition

Rb3Tm(SO4)3 RbTm(SO4)2 RbHSO4 RbO12 H2O

Computed at

2024-10-23 16:33:34.318277

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: agm006278908).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006278908
data_agm006278908
_cell_length_a     9.81547
_cell_length_b     9.81547
_cell_length_c     20.15964
_cell_angle_alpha  68.60715
_cell_angle_beta   68.60715
_cell_angle_gamma  42.68168
_cell_volume       1211.53371
_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 0.13347 0.15700 0.76799 1.00000
  Rb2 Rb 0.15700 0.13347 0.26799 1.00000
  Rb3 Rb 0.53030 0.31821 0.80707 1.00000
  Rb4 Rb 0.31821 0.53030 0.30707 1.00000
  Rb5 Rb 0.63258 0.78856 0.91309 1.00000
  Rb6 Rb 0.78856 0.63258 0.41309 1.00000
  Rb7 Rb 0.49848 0.67457 0.61050 1.00000
  Rb8 Rb 0.67457 0.49848 0.11050 1.00000
  Rb9 Rb 0.97359 0.75839 0.72525 1.00000
  Rb10 Rb 0.75839 0.97359 0.22525 1.00000
  Tm1 Tm 0.93689 0.07802 0.50930 1.00000
  Tm2 Tm 0.07802 0.93689 0.00930 1.00000
  Tm3 Tm 0.35058 0.22485 0.52292 1.00000
  Tm4 Tm 0.22485 0.35058 0.02292 1.00000
  H1 H 0.58357 0.64809 0.81193 1.00000
  H2 H 0.64809 0.58357 0.31193 1.00000
  H3 H 0.64641 0.73826 0.73955 1.00000
  H4 H 0.73826 0.64641 0.23955 1.00000
  S1 S 0.05339 0.80069 0.87567 1.00000
  S2 S 0.80069 0.05339 0.37567 1.00000
  S3 S 0.13029 0.28738 0.91586 1.00000
  S4 S 0.28738 0.13029 0.41586 1.00000
  S5 S 0.57643 0.42587 0.95128 1.00000
  S6 S 0.42587 0.57643 0.45128 1.00000
  S7 S 0.48235 0.25711 0.65235 1.00000
  S8 S 0.25711 0.48235 0.15235 1.00000
  S9 S 0.99553 0.17614 0.61658 1.00000
  S10 S 0.17614 0.99553 0.11658 1.00000
  S11 S 0.85377 0.73261 0.58157 1.00000
  S12 S 0.73261 0.85377 0.08157 1.00000
  O1 O 0.19751 0.75247 0.80764 1.00000
  O2 O 0.75247 0.19751 0.30764 1.00000
  O3 O 0.03523 0.92508 0.91071 1.00000
  O4 O 0.92508 0.03523 0.41071 1.00000
  O5 O 0.12856 0.60829 0.92599 1.00000
  O6 O 0.60829 0.12856 0.42599 1.00000
  O7 O 0.85240 0.91180 0.86143 1.00000
  O8 O 0.91180 0.85240 0.36143 1.00000
  O9 O 0.98403 0.40513 0.97733 1.00000
  O10 O 0.40513 0.98403 0.47733 1.00000
  O11 O 0.32953 0.20287 0.92417 1.00000
  O12 O 0.20287 0.32953 0.42417 1.00000
  O13 O 0.15405 0.11347 0.92316 1.00000
  O14 O 0.11347 0.15405 0.42316 1.00000
  O15 O 0.06967 0.41483 0.84566 1.00000
  O16 O 0.41483 0.06967 0.34566 1.00000
  O17 O 0.42929 0.63848 0.96578 1.00000
  O18 O 0.63848 0.42929 0.46578 1.00000
  O19 O 0.47256 0.35356 0.97422 1.00000
  O20 O 0.35356 0.47256 0.47422 1.00000
  O21 O 0.74573 0.28912 0.99397 1.00000
  O22 O 0.28912 0.74573 0.49397 1.00000
  O23 O 0.65679 0.41983 0.87343 1.00000
  O24 O 0.41983 0.65679 0.37343 1.00000
  O25 O 0.66081 0.19109 0.59432 1.00000
  O26 O 0.19109 0.66081 0.09432 1.00000
  O27 O 0.34607 0.27331 0.62592 1.00000
  O28 O 0.27331 0.34607 0.12592 1.00000
  O29 O 0.55204 0.10693 0.71851 1.00000
  O30 O 0.10693 0.55204 0.21851 1.00000
  O31 O 0.37563 0.45670 0.66621 1.00000
  O32 O 0.45670 0.37563 0.16621 1.00000
  O33 O 0.88383 0.31747 0.55343 1.00000
  O34 O 0.31747 0.88383 0.05343 1.00000
  O35 O 0.07386 0.97710 0.61161 1.00000
  O36 O 0.97710 0.07386 0.11161 1.00000
  O37 O 0.86350 0.24740 0.68525 1.00000
  O38 O 0.24740 0.86350 0.18525 1.00000
  O39 O 0.17414 0.14556 0.60906 1.00000
  O40 O 0.14556 0.17414 0.10906 1.00000
  O41 O 0.64420 0.89071 0.56210 1.00000
  O42 O 0.89071 0.64420 0.06210 1.00000
  O43 O 0.93722 0.82402 0.56405 1.00000
  O44 O 0.82402 0.93722 0.06405 1.00000
  O45 O 0.98952 0.56448 0.53861 1.00000
  O46 O 0.56448 0.98952 0.03861 1.00000
  O47 O 0.84458 0.65390 0.65939 1.00000
  O48 O 0.65390 0.84458 0.15939 1.00000
  O49 O 0.55239 0.77299 0.78543 1.00000
  O50 O 0.77299 0.55239 0.28543 1.00000
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