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Tm2PaTe6

Alexandria ALEX

Alex-ID: agm003486321 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tm2PaTe6
Alex-ID
agm003486321
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
682.83
ų
Cell a
7.2103
Å
Cell b
7.2103
Å
Cell c
13.1343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaTe6
Tm
4.00 · 22.2%
Pa
2.00 · 11.1%
Te
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.9334
eV/atom
Corrected total energy
-91.3847
eV
Raw total energy
-91.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
9.1351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

PaTe3 Tm2Te3

Computed at

2022-03-11 01:21:41.181729

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: agm003486321).

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 agm003486321
data_agm003486321
_cell_length_a     7.21029
_cell_length_b     7.21029
_cell_length_c     13.13428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       682.82845
_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 0.00000 0.00000 0.33336 1.00000
  Tm2 Tm 0.50000 0.50000 0.83336 1.00000
  Tm3 Tm 0.50000 0.50000 0.16664 1.00000
  Tm4 Tm 0.00000 0.00000 0.66664 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.29790 0.29790 0.33600 1.00000
  Te2 Te 0.70210 0.70210 0.33600 1.00000
  Te3 Te 0.20210 0.79790 0.83600 1.00000
  Te4 Te 0.79790 0.20210 0.83600 1.00000
  Te5 Te 0.20210 0.79790 0.16400 1.00000
  Te6 Te 0.79790 0.20210 0.16400 1.00000
  Te7 Te 0.29790 0.29790 0.66400 1.00000
  Te8 Te 0.70210 0.70210 0.66400 1.00000
  Te9 Te 0.29464 0.29464 0.00000 1.00000
  Te10 Te 0.70536 0.70536 0.00000 1.00000
  Te11 Te 0.20536 0.79464 0.50000 1.00000
  Te12 Te 0.79464 0.20536 0.50000 1.00000
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