Navigation

HEAS Data Platform · Materials Science Database

TbPm2PrTl4

Alexandria ALEX

Alex-ID: agm030554381 · Space group: P4/mmm (#123)

Basic Information

Formula
TbPm2PrTl4
Alex-ID
agm030554381
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
464.71
ų
Cell a
7.3791
Å
Cell b
7.3795
Å
Cell c
8.5341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2PrTl4
Tb
2.00 · 12.5%
Pm
4.00 · 25.0%
Pr
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-62.8691
eV
Raw total energy
-62.8690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
11.5625
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbPrTl2 PmTl

Computed at

2025-02-22 02:37:08

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: agm030554381).

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 agm030554381
data_agm030554381
_cell_length_a     7.37906
_cell_length_b     7.37948
_cell_length_c     8.53412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.71367
_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
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.75481 0.25480 0.24808 1.00000
  Tl2 Tl 0.24519 0.74520 0.24808 1.00000
  Tl3 Tl 0.75481 0.25480 0.75192 1.00000
  Tl4 Tl 0.24519 0.74520 0.75192 1.00000
  Tl5 Tl 0.75481 0.74520 0.24808 1.00000
  Tl6 Tl 0.75481 0.74520 0.75192 1.00000
  Tl7 Tl 0.24519 0.25480 0.24808 1.00000
  Tl8 Tl 0.24519 0.25480 0.75192 1.00000
Get direct link