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Tb3Pm3NdTe8

Alexandria ALEX

Alex-ID: agm004700935 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Pm3NdTe8
Alex-ID
agm004700935
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
483.92
ų
Cell a
8.8085
Å
Cell b
8.8085
Å
Cell c
8.8164
Å
α angle
119.97
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm3NdTe8
Tb
3.00 · 20.0%
Pm
3.00 · 20.0%
Nd
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.4233
eV/atom
Corrected total energy
-79.4045
eV
Raw total energy
-79.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb3(PmTe3)2 PmTe NdTe

Computed at

2023-02-24 11:02:15.087272

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: agm004700935).

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 agm004700935
data_agm004700935
_cell_length_a     8.80851
_cell_length_b     8.80850
_cell_length_c     8.81641
_cell_angle_alpha  119.97067
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00010
_cell_volume       483.91888
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25246 0.50492 0.25739 1.00000
  Te2 Te 0.74754 0.49508 0.74261 1.00000
  Te3 Te 0.74119 0.48239 0.24619 1.00000
  Te4 Te 0.25881 0.51761 0.75381 1.00000
  Te5 Te 0.74120 0.00499 0.24620 1.00000
  Te6 Te 0.25880 0.99501 0.75380 1.00000
  Te7 Te 0.26379 0.00499 0.24620 1.00000
  Te8 Te 0.73621 0.99501 0.75380 1.00000
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