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Tb(Pm4Cd3)2

Alexandria ALEX

Alex-ID: agm003697263 · Space group: R-3 (#148)

Basic Information

Formula
Tb(Pm4Cd3)2
Alex-ID
agm003697263
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
471.37
ų
Cell a
9.1406
Å
Cell b
9.1406
Å
Cell c
8.3839
Å
α angle
56.97
°
β angle
56.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm4Cd3)2
Tb
1.00 · 6.7%
Pm
8.00 · 53.3%
Cd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-49.4648
eV
Raw total energy
-49.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0019
Total magnetisation
1.3572
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Pm2Cd TbPmCd PmCd

Computed at

2022-04-13 10:49:56.774873

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: agm003697263).

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 agm003697263
data_agm003697263
_cell_length_a     9.14062
_cell_length_b     9.14062
_cell_length_c     8.38389
_cell_angle_alpha  56.96647
_cell_angle_beta   56.96647
_cell_angle_gamma  60.00000
_cell_volume       471.37454
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.54700 0.21724 0.35210 1.00000
  Pm2 Pm 0.78276 0.11635 0.64790 1.00000
  Pm3 Pm 0.11635 0.45300 0.64790 1.00000
  Pm4 Pm 0.66600 0.66600 0.00199 1.00000
  Pm5 Pm 0.33400 0.33400 0.99801 1.00000
  Pm6 Pm 0.88365 0.54700 0.35210 1.00000
  Pm7 Pm 0.21724 0.88365 0.35210 1.00000
  Pm8 Pm 0.45300 0.78276 0.64790 1.00000
  Cd1 Cd 0.37914 0.04939 0.85115 1.00000
  Cd2 Cd 0.95061 0.27969 0.14885 1.00000
  Cd3 Cd 0.27969 0.62086 0.14885 1.00000
  Cd4 Cd 0.72031 0.37914 0.85115 1.00000
  Cd5 Cd 0.04939 0.72031 0.85115 1.00000
  Cd6 Cd 0.62086 0.95061 0.14885 1.00000
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