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Pm3Tl2Cd

Alexandria ALEX

Alex-ID: agm088409405 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3Tl2Cd
Alex-ID
agm088409405
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.41
ų
Cell a
5.4692
Å
Cell b
5.4692
Å
Cell c
6.6941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tl2Cd
Pm
3.00 · 50.0%
Tl
2.00 · 33.3%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.3686
eV/atom
Corrected total energy
-22.1196
eV
Raw total energy
-22.1196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0293
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB2C3_5276_spg1

Decomposition

Pm2TlCd PmTl

Computed at

2025-04-13 21:33:47

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: agm088409405).

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 agm088409405
data_agm088409405
_cell_length_a     5.46918
_cell_length_b     5.46918
_cell_length_c     6.69409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.40702
_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 0.33333 0.66667 0.82614 1.00000
  Pm2 Pm 0.66667 0.33333 0.17386 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.31657 1.00000
  Tl2 Tl 0.66667 0.33333 0.68343 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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