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TbPm2Te3

Alexandria ALEX

Alex-ID: agm033369263 · Space group: Fddd (#70)

Basic Information

Formula
TbPm2Te3
Alex-ID
agm033369263
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
740.00
ų
Cell a
14.5844
Å
Cell b
13.9059
Å
Cell c
7.7098
Å
α angle
79.22
°
β angle
69.50
°
γ angle
31.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2Te3
Tb
4.00 · 16.7%
Pm
8.00 · 33.3%
Te
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.3753
eV/atom
Corrected total energy
-127.2419
eV
Raw total energy
-127.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
14.8117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

TbPmTe2 PmTe

Computed at

2025-04-15 10:26:24

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: agm033369263).

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 agm033369263
data_agm033369263
_cell_length_a     14.58439
_cell_length_b     13.90588
_cell_length_c     7.70979
_cell_angle_alpha  79.21870
_cell_angle_beta   69.49585
_cell_angle_gamma  31.28545
_cell_volume       740.00467
_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 0.91745 0.91745 0.08255 1.00000
  Tb2 Tb 0.33255 0.33255 0.16745 1.00000
  Tb3 Tb 0.16745 0.16745 0.33255 1.00000
  Tb4 Tb 0.08255 0.08255 0.91745 1.00000
  Pm1 Pm 0.99879 0.99879 0.50121 1.00000
  Pm2 Pm 0.41907 0.41907 0.58093 1.00000
  Pm3 Pm 0.83093 0.83093 0.66907 1.00000
  Pm4 Pm 0.25121 0.25121 0.74879 1.00000
  Pm5 Pm 0.74879 0.74879 0.25121 1.00000
  Pm6 Pm 0.66907 0.66907 0.83093 1.00000
  Pm7 Pm 0.58093 0.58093 0.41907 1.00000
  Pm8 Pm 0.50121 0.50121 0.99879 1.00000
  Te1 Te 0.66457 0.16553 0.84098 1.00000
  Te2 Te 0.16553 0.66457 0.32892 1.00000
  Te3 Te 0.58543 0.08447 0.40902 1.00000
  Te4 Te 0.08447 0.58543 0.92108 1.00000
  Te5 Te 0.49264 0.00736 0.00736 1.00000
  Te6 Te 0.00736 0.49264 0.49264 1.00000
  Te7 Te 0.92108 0.40902 0.08447 1.00000
  Te8 Te 0.40902 0.92108 0.58543 1.00000
  Te9 Te 0.32892 0.84098 0.16553 1.00000
  Te10 Te 0.84098 0.32892 0.66457 1.00000
  Te11 Te 0.75736 0.24264 0.24264 1.00000
  Te12 Te 0.24264 0.75736 0.75736 1.00000
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