Navigation

HEAS Data Platform · Materials Science Database

Pm2Tl5Cd

Alexandria ALEX

Alex-ID: agm044348078 · Space group: Pbam (#55)

Basic Information

Formula
Pm2Tl5Cd
Alex-ID
agm044348078
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
436.71
ų
Cell a
4.8439
Å
Cell b
6.7082
Å
Cell c
13.4399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tl5Cd
Pm
4.00 · 25.0%
Tl
10.00 · 62.5%
Cd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3010
eV/atom
Corrected total energy
-49.3288
eV
Raw total energy
-49.3288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

PmCd3 PmTl3

Computed at

2024-11-01 16:36:19.583755

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: agm044348078).

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 agm044348078
data_agm044348078
_cell_length_a     4.84393
_cell_length_b     6.70817
_cell_length_c     13.43989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.71493
_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 0.26159 0.62797 1.00000
  Pm2 Pm 0.00000 0.73841 0.37203 1.00000
  Pm3 Pm 0.00000 0.23841 0.12797 1.00000
  Pm4 Pm 0.00000 0.76159 0.87203 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.51178 0.75392 1.00000
  Tl4 Tl 0.50000 0.48822 0.24608 1.00000
  Tl5 Tl 0.50000 0.98822 0.25392 1.00000
  Tl6 Tl 0.50000 0.01178 0.74608 1.00000
  Tl7 Tl 0.00000 0.26430 0.87998 1.00000
  Tl8 Tl 0.00000 0.73570 0.12002 1.00000
  Tl9 Tl 0.00000 0.23570 0.37998 1.00000
  Tl10 Tl 0.00000 0.76430 0.62002 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
Get direct link