Navigation

HEAS Data Platform · Materials Science Database

PmTlZnTe3

Alexandria ALEX

Alex-ID: agm005035982 · Space group: P2_1/m (#11)

Basic Information

Formula
PmTlZnTe3
Alex-ID
agm005035982
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
423.92
ų
Cell a
4.4286
Å
Cell b
9.7117
Å
Cell c
10.2819
Å
α angle
106.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTlZnTe3
Pm
2.00 · 16.7%
Tl
2.00 · 16.7%
Zn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.8298
eV/atom
Corrected total energy
-45.5977
eV
Raw total energy
-45.5977
eV

Electronic Structure

Indirect band gap
1.1642
eV
Direct band gap
1.1910
eV
DOS at Fermi level
-0.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

PmTlTe2 ZnTe

Computed at

2022-07-07 20:40:41.125989

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: agm005035982).

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 agm005035982
data_agm005035982
_cell_length_a     4.42865
_cell_length_b     9.71170
_cell_length_c     10.28190
_cell_angle_alpha  106.54078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.92099
_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 0.25000 0.67611 0.14268 1.00000
  Pm2 Pm 0.75000 0.32389 0.85732 1.00000
  Tl1 Tl 0.75000 0.79178 0.77826 1.00000
  Tl2 Tl 0.25000 0.20822 0.22174 1.00000
  Zn1 Zn 0.25000 0.08447 0.60543 1.00000
  Zn2 Zn 0.75000 0.91553 0.39457 1.00000
  Te1 Te 0.25000 0.79419 0.47423 1.00000
  Te2 Te 0.75000 0.90457 0.13180 1.00000
  Te3 Te 0.75000 0.45740 0.17333 1.00000
  Te4 Te 0.75000 0.20581 0.52577 1.00000
  Te5 Te 0.25000 0.54260 0.82667 1.00000
  Te6 Te 0.25000 0.09543 0.86820 1.00000
Get direct link