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TbPmTe3

Alexandria ALEX

Alex-ID: agm003708263 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TbPmTe3
Alex-ID
agm003708263
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
681.90
ų
Cell a
8.2238
Å
Cell b
7.4003
Å
Cell c
11.2046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmTe3
Tb
4.00 · 20.0%
Pm
4.00 · 20.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-1.3907
eV/atom
Corrected total energy
-103.0457
eV
Raw total energy
-103.0456
eV

Electronic Structure

Indirect band gap
0.9125
eV
Direct band gap
1.2298
eV
DOS at Fermi level
-0.0153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

Pm2Te3 Tb2Te3

Computed at

2022-04-18 02:02:46.857216

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: agm003708263).

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 agm003708263
data_agm003708263
_cell_length_a     8.22382
_cell_length_b     7.40030
_cell_length_c     11.20463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       681.90010
_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 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.37982 0.55226 0.75000 1.00000
  Pm2 Pm 0.12018 0.05226 0.25000 1.00000
  Pm3 Pm 0.62018 0.44774 0.25000 1.00000
  Pm4 Pm 0.87982 0.94774 0.75000 1.00000
  Te1 Te 0.82420 0.16122 0.07818 1.00000
  Te2 Te 0.67580 0.66122 0.57818 1.00000
  Te3 Te 0.67580 0.66122 0.92182 1.00000
  Te4 Te 0.17580 0.83878 0.57818 1.00000
  Te5 Te 0.17580 0.83878 0.92182 1.00000
  Te6 Te 0.32420 0.33878 0.42182 1.00000
  Te7 Te 0.32420 0.33878 0.07818 1.00000
  Te8 Te 0.82420 0.16122 0.42182 1.00000
  Te9 Te 0.55101 0.16373 0.75000 1.00000
  Te10 Te 0.94899 0.66373 0.25000 1.00000
  Te11 Te 0.44899 0.83627 0.25000 1.00000
  Te12 Te 0.05101 0.33627 0.75000 1.00000
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