Ti12Tl(Te3P)4

Alexandria ALEX

Alex-ID: agm021055643 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ti12Tl(Te3P)4

Alex-ID

agm021055643

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

680.95

Å³

Cell a

11.0308

Cell b

11.0308

Cell c

10.4216

α angle

61.82

β angle

61.82

γ angle

38.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti12Tl(Te3P)4

12.00 · 41.4%

1.00 · 3.4%

12.00 · 41.4%

4.00 · 13.8%

Energy & Stability

Energy above hull

0.0076

eV/atom

Formation energy

-0.8418

eV/atom

Corrected total energy

-180.8558

Raw total energy

-180.8558

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

25.3063

Total magnetisation

-0.0008

μB

Additional Information

Prototype ID

AB4C12D12_0_spg8

Decomposition

Ti2Te2P Ti3Te4 Ti3P2 Tl2Te

Computed at

2024-10-30 12:34:02.799285

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: agm021055643).

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 agm021055643
data_agm021055643
_cell_length_a     11.03076
_cell_length_b     11.03076
_cell_length_c     10.42156
_cell_angle_alpha  61.81649
_cell_angle_beta   61.81649
_cell_angle_gamma  38.32080
_cell_volume       680.94539
_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
  Ti1 Ti 0.37845 0.37845 0.84792 1.00000
  Ti2 Ti 0.87952 0.87952 0.85021 1.00000
  Ti3 Ti 0.54942 0.54942 0.64304 1.00000
  Ti4 Ti 0.04966 0.04966 0.64281 1.00000
  Ti5 Ti 0.44534 0.44534 0.50917 1.00000
  Ti6 Ti 0.94763 0.94763 0.50662 1.00000
  Ti7 Ti 0.11687 0.62165 0.15054 1.00000
  Ti8 Ti 0.62165 0.11687 0.15054 1.00000
  Ti9 Ti 0.95093 0.44953 0.36108 1.00000
  Ti10 Ti 0.44953 0.95093 0.36108 1.00000
  Ti11 Ti 0.05725 0.55365 0.48868 1.00000
  Ti12 Ti 0.55365 0.05725 0.48868 1.00000
  Tl1 Tl 0.62523 0.62523 0.99903 1.00000
  Te1 Te 0.97572 0.97572 0.95630 1.00000
  Te2 Te 0.47336 0.47336 0.95680 1.00000
  Te3 Te 0.10357 0.10357 0.34306 1.00000
  Te4 Te 0.60304 0.60304 0.34552 1.00000
  Te5 Te 0.79848 0.79848 0.69721 1.00000
  Te6 Te 0.29579 0.29579 0.70127 1.00000
  Te7 Te 0.52282 0.02252 0.04407 1.00000
  Te8 Te 0.02252 0.52282 0.04407 1.00000
  Te9 Te 0.39695 0.89699 0.66074 1.00000
  Te10 Te 0.89699 0.39695 0.66074 1.00000
  Te11 Te 0.70542 0.20522 0.29530 1.00000
  Te12 Te 0.20522 0.70542 0.29530 1.00000
  P1 P 0.79149 0.79149 0.33425 1.00000
  P2 P 0.29188 0.29188 0.33252 1.00000
  P3 P 0.70843 0.20819 0.66665 1.00000
  P4 P 0.20819 0.70843 0.66665 1.00000

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