Tl3Mo4(P2O11)2

Alexandria ALEX

Alex-ID: agm005272155 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Tl3Mo4(P2O11)2

Alex-ID

agm005272155

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,035.62

Å³

Cell a

10.5130

Cell b

9.9215

Cell c

13.0404

α angle

49.59

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl3Mo4(P2O11)2

6.00 · 9.1%

8.00 · 12.1%

44.00 · 66.7%

Energy & Stability

Energy above hull

0.1343

eV/atom

Formation energy

-2.1308

eV/atom

Corrected total energy

-502.9176

Raw total energy

-443.7689

Electronic Structure

Indirect band gap

0.1184

Direct band gap

0.1224

DOS at Fermi level

15.1155

Total magnetisation

14.2914

μB

Additional Information

Prototype ID

A3B4C4D22_4_spg14

Decomposition

TlMo2P3O13 Tl2Mo3P3O17 Tl2Mo2P2O11 MoO2

Computed at

2023-05-03 04:00:38.049375

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: agm005272155).

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 agm005272155
data_agm005272155
_cell_length_a     10.51297
_cell_length_b     9.92155
_cell_length_c     13.04041
_cell_angle_alpha  49.58613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1035.61556
_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 0.67746 0.33340 0.13148 1.00000
  Tl2 Tl 0.32254 0.66660 0.86852 1.00000
  Tl3 Tl 0.17746 0.66660 0.36852 1.00000
  Tl4 Tl 0.82254 0.33340 0.63148 1.00000
  Tl5 Tl 0.00000 0.50000 0.00000 1.00000
  Tl6 Tl 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.47790 0.98808 0.12110 1.00000
  Mo2 Mo 0.52210 0.01192 0.87890 1.00000
  Mo3 Mo 0.97790 0.01192 0.37890 1.00000
  Mo4 Mo 0.02210 0.98808 0.62110 1.00000
  Mo5 Mo 0.78127 0.75636 0.13749 1.00000
  Mo6 Mo 0.21873 0.24364 0.86251 1.00000
  Mo7 Mo 0.28127 0.24364 0.36251 1.00000
  Mo8 Mo 0.71873 0.75636 0.63749 1.00000
  P1 P 0.71814 0.84931 0.33959 1.00000
  P2 P 0.28186 0.15069 0.66041 1.00000
  P3 P 0.21814 0.15069 0.16041 1.00000
  P4 P 0.78186 0.84931 0.83959 1.00000
  P5 P 0.47946 0.62477 0.16872 1.00000
  P6 P 0.52054 0.37523 0.83128 1.00000
  P7 P 0.97946 0.37523 0.33128 1.00000
  P8 P 0.02054 0.62477 0.66872 1.00000
  O1 O 0.86234 0.35521 0.01519 1.00000
  O2 O 0.13766 0.64479 0.98481 1.00000
  O3 O 0.36234 0.64479 0.48481 1.00000
  O4 O 0.63766 0.35521 0.51519 1.00000
  O5 O 0.43130 0.72283 0.22071 1.00000
  O6 O 0.56870 0.27717 0.77929 1.00000
  O7 O 0.93130 0.27717 0.27929 1.00000
  O8 O 0.06870 0.72283 0.72071 1.00000
  O9 O 0.53777 0.25623 0.98759 1.00000
  O10 O 0.46223 0.74377 0.01241 1.00000
  O11 O 0.03777 0.74377 0.51241 1.00000
  O12 O 0.96223 0.25623 0.48759 1.00000
  O13 O 0.75590 0.73174 0.30575 1.00000
  O14 O 0.24410 0.26826 0.69425 1.00000
  O15 O 0.25590 0.26826 0.19425 1.00000
  O16 O 0.74410 0.73174 0.80575 1.00000
  O17 O 0.62403 0.94028 0.03710 1.00000
  O18 O 0.37597 0.05972 0.96290 1.00000
  O19 O 0.12403 0.05972 0.46290 1.00000
  O20 O 0.87597 0.94028 0.53710 1.00000
  O21 O 0.88051 0.93358 0.05503 1.00000
  O22 O 0.11949 0.06642 0.94497 1.00000
  O23 O 0.38051 0.06642 0.44497 1.00000
  O24 O 0.61949 0.93358 0.55503 1.00000
  O25 O 0.81794 0.99089 0.29602 1.00000
  O26 O 0.18206 0.00911 0.70398 1.00000
  O27 O 0.31794 0.00911 0.20398 1.00000
  O28 O 0.68206 0.99089 0.79602 1.00000
  O29 O 0.80421 0.72144 0.99425 1.00000
  O30 O 0.19579 0.27856 0.00575 1.00000
  O31 O 0.30421 0.27856 0.50575 1.00000
  O32 O 0.69579 0.72144 0.49425 1.00000
  O33 O 0.90049 0.54409 0.26061 1.00000
  O34 O 0.09951 0.45591 0.73939 1.00000
  O35 O 0.40049 0.45591 0.23939 1.00000
  O36 O 0.59951 0.54409 0.76061 1.00000
  O37 O 0.59240 0.95006 0.26423 1.00000
  O38 O 0.40760 0.04994 0.73577 1.00000
  O39 O 0.09240 0.04994 0.23577 1.00000
  O40 O 0.90760 0.95006 0.76423 1.00000
  O41 O 0.62181 0.57944 0.20322 1.00000
  O42 O 0.37819 0.42056 0.79678 1.00000
  O43 O 0.12181 0.42056 0.29678 1.00000
  O44 O 0.87819 0.57944 0.70322 1.00000

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