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HEAS Data Platform · Materials Science Database

Tb2Pm4Tl

Alexandria ALEX

Alex-ID: agm005999859 · Space group: Cc (#9)

Basic Information

Formula
Tb2Pm4Tl
Alex-ID
agm005999859
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
444.63
ų
Cell a
6.6972
Å
Cell b
6.6982
Å
Cell c
12.3005
Å
α angle
97.05
°
β angle
96.90
°
γ angle
123.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm4Tl
Tb
4.00 · 28.6%
Pm
8.00 · 57.1%
Tl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-62.0890
eV
Raw total energy
-62.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.9529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

Tb5Pm3 Pm2Tl Pm

Computed at

2023-10-19 22:53:10

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: agm005999859).

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 agm005999859
data_agm005999859
_cell_length_a     6.69718
_cell_length_b     6.69818
_cell_length_c     12.30051
_cell_angle_alpha  97.05079
_cell_angle_beta   96.90193
_cell_angle_gamma  123.51619
_cell_volume       444.62810
_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 0.52818 0.93565 0.36593 1.00000
  Tb2 Tb 0.55412 0.16121 0.63320 1.00000
  Tb3 Tb 0.18784 0.27937 0.86584 1.00000
  Tb4 Tb 0.41153 0.30532 0.13308 1.00000
  Pm1 Pm 0.04013 0.70534 0.79395 1.00000
  Pm2 Pm 0.67102 0.18617 0.92405 1.00000
  Pm3 Pm 0.91524 0.24792 0.20646 1.00000
  Pm4 Pm 0.43613 0.41994 0.42398 1.00000
  Pm5 Pm 0.98662 0.01960 0.57521 1.00000
  Pm6 Pm 0.26975 0.73738 0.07527 1.00000
  Pm7 Pm 0.95517 0.79013 0.29394 1.00000
  Pm8 Pm 0.49759 0.66528 0.70613 1.00000
  Tl1 Tl 0.01947 0.52677 0.50140 1.00000
  Tl2 Tl 0.77722 0.76991 0.00156 1.00000
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