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Tb6Pm8Cd

Alexandria ALEX

Alex-ID: agm006016331 · Space group: P-3 (#147)

Basic Information

Formula
Tb6Pm8Cd
Alex-ID
agm006016331
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
496.68
ų
Cell a
6.4354
Å
Cell b
9.4403
Å
Cell c
9.4403
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm8Cd
Tb
6.00 · 40.0%
Pm
8.00 · 53.3%
Cd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-65.2958
eV
Raw total energy
-65.2958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.3685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

TbPmCd Tb5Pm3 Pm

Computed at

2023-08-31 01:56:56.792105

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: agm006016331).

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 agm006016331
data_agm006016331
_cell_length_a     6.43538
_cell_length_b     9.44027
_cell_length_c     9.44026
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00002
_cell_volume       496.67646
_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 0.67520 0.64367 0.09568 1.00000
  Tb2 Tb 0.67520 0.90432 0.54800 1.00000
  Tb3 Tb 0.67520 0.45200 0.35633 1.00000
  Tb4 Tb 0.32480 0.35633 0.90432 1.00000
  Tb5 Tb 0.32480 0.09568 0.45200 1.00000
  Tb6 Tb 0.32480 0.54800 0.64367 1.00000
  Pm1 Pm 0.81509 0.04117 0.26919 1.00000
  Pm2 Pm 0.81509 0.73081 0.77198 1.00000
  Pm3 Pm 0.81509 0.22802 0.95883 1.00000
  Pm4 Pm 0.18491 0.95883 0.73081 1.00000
  Pm5 Pm 0.18491 0.26919 0.22802 1.00000
  Pm6 Pm 0.18491 0.77198 0.04117 1.00000
  Pm7 Pm 0.83888 0.33333 0.66667 1.00000
  Pm8 Pm 0.16112 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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