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Tb(PmTe)4

Alexandria ALEX

Alex-ID: agm003597461 · Space group: I-42m (#121)

Basic Information

Formula
Tb(PmTe)4
Alex-ID
agm003597461
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
322.68
ų
Cell a
7.9475
Å
Cell b
7.9475
Å
Cell c
7.5947
Å
α angle
121.55
°
β angle
121.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmTe)4
Tb
1.00 · 11.1%
Pm
4.00 · 44.4%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4306
eV/atom
Formation energy
-0.8333
eV/atom
Corrected total energy
-43.7012
eV
Raw total energy
-43.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7389
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB4C4_226_spg121

Decomposition

PmTe Tb

Computed at

2022-04-06 01:27:05.094578

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: agm003597461).

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 agm003597461
data_agm003597461
_cell_length_a     7.94747
_cell_length_b     7.94747
_cell_length_c     7.59473
_cell_angle_alpha  121.54866
_cell_angle_beta   121.54866
_cell_angle_gamma  90.00000
_cell_volume       322.67725
_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 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.32906 0.32906 0.65813 1.00000
  Pm4 Pm 0.67094 0.67094 0.34187 1.00000
  Te1 Te 0.63062 0.63062 0.72101 1.00000
  Te2 Te 0.36938 0.90961 0.27899 1.00000
  Te3 Te 0.09039 0.09039 0.72101 1.00000
  Te4 Te 0.90961 0.36938 0.27899 1.00000
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