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PmTl2(CuTe2)2

Alexandria ALEX

Alex-ID: agm004563702 · Space group: C2/m (#12)

Basic Information

Formula
PmTl2(CuTe2)2
Alex-ID
agm004563702
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.81
ų
Cell a
4.2390
Å
Cell b
8.6042
Å
Cell c
8.2026
Å
α angle
108.01
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTl2(CuTe2)2
Pm
1.00 · 11.1%
Tl
2.00 · 22.2%
Cu
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.5254
eV/atom
Corrected total energy
-35.0987
eV
Raw total energy
-35.0987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

PmTlTe2 Tl(CuTe)2

Computed at

2022-06-19 12:55:02.772115

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: agm004563702).

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 agm004563702
data_agm004563702
_cell_length_a     4.23903
_cell_length_b     8.60418
_cell_length_c     8.20259
_cell_angle_alpha  108.00949
_cell_angle_beta   104.97489
_cell_angle_gamma  90.00000
_cell_volume       273.81452
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.13093 0.55037 0.26187 1.00000
  Tl2 Tl 0.86907 0.44963 0.73813 1.00000
  Cu1 Cu 0.68370 0.99300 0.36740 1.00000
  Cu2 Cu 0.31630 0.00700 0.63260 1.00000
  Te1 Te 0.20694 0.18782 0.41388 1.00000
  Te2 Te 0.79306 0.81218 0.58612 1.00000
  Te3 Te 0.52784 0.75375 0.05567 1.00000
  Te4 Te 0.47216 0.24625 0.94433 1.00000
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