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Tl2Mo3PCO12

Alexandria ALEX

Alex-ID: agm005246995 · Space group: P1 (#1)

Basic Information

Formula
Tl2Mo3PCO12
Alex-ID
agm005246995
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
360.92
ų
Cell a
7.3597
Å
Cell b
7.3474
Å
Cell c
8.5181
Å
α angle
63.99
°
β angle
70.90
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Mo3PCO12
Tl
2.00 · 10.5%
Mo
3.00 · 15.8%
P
1.00 · 5.3%
C
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3097
eV/atom
Formation energy
-1.7526
eV/atom
Corrected total energy
-144.6579
eV
Raw total energy
-125.6374
eV

Electronic Structure

Indirect band gap
1.5580
eV
Direct band gap
1.6308
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D3E12_24_spg1

Decomposition

Tl2MoO4 Tl2Mo2P2O11 TlMo(CO3)2 MoO2

Computed at

2023-05-08 04:34:07.571978

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: agm005246995).

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 agm005246995
data_agm005246995
_cell_length_a     7.35973
_cell_length_b     7.34739
_cell_length_c     8.51812
_cell_angle_alpha  63.99071
_cell_angle_beta   70.89889
_cell_angle_gamma  61.90303
_cell_volume       360.92322
_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 0.91445 0.88165 0.31861 1.00000
  Tl2 Tl 0.38221 0.46779 0.67473 1.00000
  Mo1 Mo 0.42397 0.46406 0.16515 1.00000
  Mo2 Mo 0.45352 0.94111 0.15234 1.00000
  Mo3 Mo 0.95080 0.44533 0.13197 1.00000
  P1 P 0.36090 0.02717 0.57143 1.00000
  C1 C 0.91966 0.10255 0.90482 1.00000
  O1 O 0.44377 0.59395 0.93922 1.00000
  O2 O 0.45675 0.01576 0.92854 1.00000
  O3 O 0.99750 0.54366 0.90230 1.00000
  O4 O 0.33590 0.71568 0.25096 1.00000
  O5 O 0.72292 0.73111 0.18040 1.00000
  O6 O 0.71833 0.36437 0.20725 1.00000
  O7 O 0.11301 0.51717 0.21163 1.00000
  O8 O 0.51047 0.16673 0.14747 1.00000
  O9 O 0.13236 0.15325 0.18909 1.00000
  O10 O 0.38448 0.24808 0.46171 1.00000
  O11 O 0.39365 0.89074 0.46315 1.00000
  O12 O 0.86140 0.20581 0.77125 1.00000
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