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TbPm2ThTe5

Alexandria ALEX

Alex-ID: agm005174495 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbPm2ThTe5
Alex-ID
agm005174495
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
362.03
ų
Cell a
5.5248
Å
Cell b
5.5248
Å
Cell c
11.8607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2ThTe5
Tb
1.00 · 11.1%
Pm
2.00 · 22.2%
Th
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7281
eV/atom
Formation energy
-0.6486
eV/atom
Corrected total energy
-43.1020
eV
Raw total energy
-43.1020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
8.5627
Total magnetisation
-0.5545
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Pm5Te6 Th7Te12 Tb3Te4 ThTe

Computed at

2023-01-26 01:59:15.040014

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: agm005174495).

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 agm005174495
data_agm005174495
_cell_length_a     5.52479
_cell_length_b     5.52479
_cell_length_c     11.86067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.02695
_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 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.34942 1.00000
  Pm2 Pm 0.50000 0.50000 0.65058 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.75308 1.00000
  Te4 Te 0.00000 0.00000 0.24692 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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