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Tm2Pa(TlTe3)2

Alexandria ALEX

Alex-ID: agm004587773 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Pa(TlTe3)2
Alex-ID
agm004587773
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.74
ų
Cell a
7.5796
Å
Cell b
7.5796
Å
Cell c
8.6776
Å
α angle
98.37
°
β angle
98.37
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pa(TlTe3)2
Tm
2.00 · 18.2%
Pa
1.00 · 9.1%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.9669
eV/atom
Corrected total energy
-52.6608
eV
Raw total energy
-52.6607
eV

Electronic Structure

Indirect band gap
0.1690
eV
Direct band gap
0.2267
eV
DOS at Fermi level
3.1281
Total magnetisation
1.0419
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

TmTlTe2 PaTe2

Computed at

2022-06-25 03:30:16.064344

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: agm004587773).

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 agm004587773
data_agm004587773
_cell_length_a     7.57963
_cell_length_b     7.57963
_cell_length_c     8.67761
_cell_angle_alpha  98.36896
_cell_angle_beta   98.36896
_cell_angle_gamma  120.06406
_cell_volume       412.74380
_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
  Tm1 Tm 0.33196 0.66804 0.50000 1.00000
  Tm2 Tm 0.66804 0.33196 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83507 0.16493 0.00000 1.00000
  Tl2 Tl 0.16493 0.83507 0.00000 1.00000
  Te1 Te 0.73338 0.73338 0.71103 1.00000
  Te2 Te 0.07160 0.40553 0.71192 1.00000
  Te3 Te 0.26662 0.26662 0.28897 1.00000
  Te4 Te 0.40553 0.07160 0.71192 1.00000
  Te5 Te 0.92840 0.59447 0.28808 1.00000
  Te6 Te 0.59447 0.92840 0.28808 1.00000
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