Navigation

HEAS Data Platform · Materials Science Database

TbPm(DyTe3)2

Alexandria ALEX

Alex-ID: agm004960894 · Space group: R3 (#146)

Basic Information

Formula
TbPm(DyTe3)2
Alex-ID
agm004960894
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
367.74
ų
Cell a
7.7554
Å
Cell b
7.7553
Å
Cell c
8.3594
Å
α angle
62.37
°
β angle
62.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(DyTe3)2
Tb
1.00 · 10.0%
Pm
1.00 · 10.0%
Dy
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-1.3676
eV/atom
Corrected total energy
-51.1164
eV
Raw total energy
-51.1164
eV

Electronic Structure

Indirect band gap
1.2428
eV
Direct band gap
1.2745
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tb2Te3 Pm2Te3 Dy2Te3

Computed at

2022-08-03 03:52:16.866691

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: agm004960894).

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 agm004960894
data_agm004960894
_cell_length_a     7.75537
_cell_length_b     7.75530
_cell_length_c     8.35943
_cell_angle_alpha  62.37114
_cell_angle_beta   62.37414
_cell_angle_gamma  60.00022
_cell_volume       367.73986
_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 0.32237 0.32240 0.03286 1.00000
  Pm1 Pm 0.82060 0.82058 0.53827 1.00000
  Dy1 Dy 0.50938 0.50940 0.47179 1.00000
  Dy2 Dy 0.00806 0.00804 0.97583 1.00000
  Te1 Te 0.60455 0.23431 0.24820 1.00000
  Te2 Te 0.23434 0.91295 0.24822 1.00000
  Te3 Te 0.91291 0.60454 0.24818 1.00000
  Te4 Te 0.40502 0.73181 0.75065 1.00000
  Te5 Te 0.73179 0.11260 0.75062 1.00000
  Te6 Te 0.11257 0.40498 0.75059 1.00000
Get direct link