Tl2Sb(MoO4)3

Alexandria ALEX

Alex-ID: agm082559983 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tl2Sb(MoO4)3

Alex-ID

agm082559983

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

874.85

Å³

Cell a

7.3949

Cell b

7.5952

Cell c

17.7518

α angle

90.73

β angle

89.88

γ angle

118.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl2Sb(MoO4)3

6.00 · 11.1%

3.00 · 5.6%

9.00 · 16.7%

36.00 · 66.7%

Energy & Stability

Energy above hull

0.0042

eV/atom

Formation energy

-1.8902

eV/atom

Corrected total energy

-404.6115

Raw total energy

-347.5501

Electronic Structure

Indirect band gap

1.2154

Direct band gap

1.2997

DOS at Fermi level

-0.0049

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C3D12_603_spg152

Decomposition

TlMo3O8 Tl4Mo5O17 TlSbO3 MoO3

Computed at

2025-02-25 10:35:14

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: agm082559983).

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 agm082559983
data_agm082559983
_cell_length_a     7.39486
_cell_length_b     7.59522
_cell_length_c     17.75178
_cell_angle_alpha  90.73191
_cell_angle_beta   89.88336
_cell_angle_gamma  118.65430
_cell_volume       874.85017
_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
  Tl1 Tl 0.06023 0.13320 0.63609 1.00000
  Tl2 Tl 0.05534 0.10882 0.37550 1.00000
  Tl3 Tl 0.74210 0.46638 0.30279 1.00000
  Tl4 Tl 0.73820 0.44070 0.04140 1.00000
  Tl5 Tl 0.40307 0.79901 0.96928 1.00000
  Tl6 Tl 0.39476 0.77528 0.70859 1.00000
  Sb1 Sb 0.98650 0.97625 0.99825 1.00000
  Sb2 Sb 0.65837 0.30936 0.66480 1.00000
  Sb3 Sb 0.31690 0.64260 0.33165 1.00000
  Mo1 Mo 0.50668 0.52017 0.50314 1.00000
  Mo2 Mo 0.01751 0.51790 0.50410 1.00000
  Mo3 Mo 0.51103 0.02557 0.49110 1.00000
  Mo4 Mo 0.16679 0.85011 0.17009 1.00000
  Mo5 Mo 0.68086 0.85454 0.17064 1.00000
  Mo6 Mo 0.18392 0.35905 0.15771 1.00000
  Mo7 Mo 0.83071 0.18135 0.83746 1.00000
  Mo8 Mo 0.34656 0.18952 0.83619 1.00000
  Mo9 Mo 0.84861 0.69191 0.82447 1.00000
  O1 O 0.44955 0.52214 0.14030 1.00000
  O2 O 0.53068 0.44414 0.85506 1.00000
  O3 O 0.08119 0.52824 0.14282 1.00000
  O4 O 0.91069 0.44042 0.85459 1.00000
  O5 O 0.44869 0.88400 0.14746 1.00000
  O6 O 0.52853 0.07600 0.85482 1.00000
  O7 O 0.11495 0.85581 0.80734 1.00000
  O8 O 0.19242 0.77588 0.52079 1.00000
  O9 O 0.74589 0.86031 0.80937 1.00000
  O10 O 0.57397 0.77580 0.52220 1.00000
  O11 O 0.11336 0.21702 0.81344 1.00000
  O12 O 0.21356 0.40948 0.52131 1.00000
  O13 O 0.77942 0.19086 0.47613 1.00000
  O14 O 0.86492 0.10962 0.18911 1.00000
  O15 O 0.40900 0.19241 0.47375 1.00000
  O16 O 0.24583 0.10886 0.18697 1.00000
  O17 O 0.76799 0.54984 0.48058 1.00000
  O18 O 0.86457 0.74317 0.18831 1.00000
  O19 O 0.10969 0.22413 0.06426 1.00000
  O20 O 0.86180 0.72291 0.93289 1.00000
  O21 O 0.11334 0.84357 0.05815 1.00000
  O22 O 0.83560 0.08857 0.94181 1.00000
  O23 O 0.73268 0.84668 0.06341 1.00000
  O24 O 0.24354 0.10136 0.93684 1.00000
  O25 O 0.77751 0.55677 0.73100 1.00000
  O26 O 0.52102 0.05658 0.59953 1.00000
  O27 O 0.77224 0.16712 0.72615 1.00000
  O28 O 0.52245 0.43426 0.60450 1.00000
  O29 O 0.40145 0.18705 0.72882 1.00000
  O30 O 0.91873 0.42058 0.60770 1.00000
  O31 O 0.44432 0.89027 0.39764 1.00000
  O32 O 0.20138 0.38999 0.26615 1.00000
  O33 O 0.45202 0.51991 0.39549 1.00000
  O34 O 0.17089 0.75785 0.27434 1.00000
  O35 O 0.06142 0.50184 0.39266 1.00000
  O36 O 0.57660 0.76482 0.27109 1.00000

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