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Tb3(PmTm2)4

Alexandria ALEX

Alex-ID: agm005707172 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(PmTm2)4
Alex-ID
agm005707172
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.05
ų
Cell a
6.9137
Å
Cell b
6.9137
Å
Cell c
12.3788
Å
α angle
73.78
°
β angle
73.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmTm2)4
Tb
3.00 · 20.0%
Pm
4.00 · 26.7%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-66.7717
eV
Raw total energy
-66.7717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PmTm2 Tb5Pm3 TbTm5

Computed at

2023-06-29 18:38:18.940690

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: agm005707172).

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 agm005707172
data_agm005707172
_cell_length_a     6.91366
_cell_length_b     6.91366
_cell_length_c     12.37876
_cell_angle_alpha  73.78421
_cell_angle_beta   73.78421
_cell_angle_gamma  60.00001
_cell_volume       485.04569
_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 0.00000 0.00000 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 0.33662 0.33662 0.99015 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66338 0.66338 0.00985 1.00000
  Tm1 Tm 0.24495 0.24495 0.26517 1.00000
  Tm2 Tm 0.24755 0.75001 0.25243 1.00000
  Tm3 Tm 0.75001 0.75001 0.25243 1.00000
  Tm4 Tm 0.75001 0.24755 0.25243 1.00000
  Tm5 Tm 0.75505 0.75505 0.73483 1.00000
  Tm6 Tm 0.75245 0.24999 0.74757 1.00000
  Tm7 Tm 0.24999 0.24999 0.74757 1.00000
  Tm8 Tm 0.24999 0.75245 0.74757 1.00000
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