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PmY2(TlTe2)3

Alexandria ALEX

Alex-ID: agm004601072 · Space group: C2/m (#12)

Basic Information

Formula
PmY2(TlTe2)3
Alex-ID
agm004601072
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.47
ų
Cell a
7.7675
Å
Cell b
7.7675
Å
Cell c
8.5810
Å
α angle
98.69
°
β angle
98.69
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2(TlTe2)3
Pm
1.00 · 8.3%
Y
2.00 · 16.7%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.0703
eV/atom
Corrected total energy
-56.4692
eV
Raw total energy
-56.4692
eV

Electronic Structure

Indirect band gap
0.6524
eV
Direct band gap
1.2719
eV
DOS at Fermi level
-0.0769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PmTlTe2 YTlTe2

Computed at

2022-06-30 16:29:44.919645

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: agm004601072).

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 agm004601072
data_agm004601072
_cell_length_a     7.76748
_cell_length_b     7.76748
_cell_length_c     8.58097
_cell_angle_alpha  98.68700
_cell_angle_beta   98.68700
_cell_angle_gamma  119.98905
_cell_volume       427.46982
_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
  Y1 Y 0.33309 0.66691 0.00000 1.00000
  Y2 Y 0.66691 0.33309 0.00000 1.00000
  Tl1 Tl 0.16493 0.83507 0.50000 1.00000
  Tl2 Tl 0.83507 0.16493 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92787 0.58897 0.78399 1.00000
  Te2 Te 0.73247 0.73247 0.21443 1.00000
  Te3 Te 0.07213 0.41103 0.21601 1.00000
  Te4 Te 0.58897 0.92787 0.78399 1.00000
  Te5 Te 0.26753 0.26753 0.78557 1.00000
  Te6 Te 0.41103 0.07213 0.21601 1.00000
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