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Tb3(Pm2Pr)4

Alexandria ALEX

Alex-ID: agm005707016 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(Pm2Pr)4
Alex-ID
agm005707016
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
525.28
ų
Cell a
7.0815
Å
Cell b
7.0815
Å
Cell c
12.7675
Å
α angle
73.90
°
β angle
73.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Pm2Pr)4
Tb
3.00 · 20.0%
Pm
8.00 · 53.3%
Pr
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
0.1149
eV/atom
Corrected total energy
-69.3140
eV
Raw total energy
-69.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7502
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Pm2Pr Tb4Pm3Pr Pr

Computed at

2023-06-29 18:42:28.042142

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: agm005707016).

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 agm005707016
data_agm005707016
_cell_length_a     7.08151
_cell_length_b     7.08151
_cell_length_c     12.76750
_cell_angle_alpha  73.89886
_cell_angle_beta   73.89886
_cell_angle_gamma  59.99995
_cell_volume       525.28276
_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 0.24553 0.24553 0.26340 1.00000
  Pm2 Pm 0.24663 0.74952 0.25434 1.00000
  Pm3 Pm 0.74952 0.74952 0.25434 1.00000
  Pm4 Pm 0.74952 0.24663 0.25434 1.00000
  Pm5 Pm 0.75447 0.75447 0.73660 1.00000
  Pm6 Pm 0.75337 0.25048 0.74566 1.00000
  Pm7 Pm 0.25048 0.25048 0.74566 1.00000
  Pm8 Pm 0.25048 0.75337 0.74566 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33640 0.33640 0.99078 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66360 0.66360 0.00922 1.00000
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