Navigation

HEAS Data Platform · Materials Science Database

Pm3(Tl2Cu)2

Alexandria ALEX

Alex-ID: agm005606487 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Tl2Cu)2
Alex-ID
agm005606487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.90
ų
Cell a
4.8282
Å
Cell b
6.1046
Å
Cell c
8.9476
Å
α angle
72.85
°
β angle
74.35
°
γ angle
66.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Tl2Cu)2
Pm
3.00 · 33.3%
Tl
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-34.1039
eV
Raw total energy
-34.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0148
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Pm2TlCu2 PmCu5 Pm3Tl5

Computed at

2023-06-26 23:20:33.151108

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: agm005606487).

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 agm005606487
data_agm005606487
_cell_length_a     4.82824
_cell_length_b     6.10464
_cell_length_c     8.94764
_cell_angle_alpha  72.84614
_cell_angle_beta   74.34731
_cell_angle_gamma  66.70555
_cell_volume       227.90345
_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 0.33238 0.68444 0.65080 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.66762 0.31556 0.34920 1.00000
  Tl1 Tl 0.26875 0.37552 0.08699 1.00000
  Tl2 Tl 0.73125 0.62448 0.91301 1.00000
  Tl3 Tl 0.04612 0.27508 0.63268 1.00000
  Tl4 Tl 0.95388 0.72492 0.36732 1.00000
  Cu1 Cu 0.39825 0.92433 0.27917 1.00000
  Cu2 Cu 0.60175 0.07567 0.72083 1.00000
Get direct link