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TbPm6Tm

Alexandria ALEX

Alex-ID: agm005752369 · Space group: Fmmm (#69)

Basic Information

Formula
TbPm6Tm
Alex-ID
agm005752369
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
268.13
ų
Cell a
6.2565
Å
Cell b
6.2569
Å
Cell c
8.1030
Å
α angle
105.12
°
β angle
105.11
°
γ angle
108.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm6Tm
Tb
1.00 · 12.5%
Pm
6.00 · 75.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-37.4721
eV
Raw total energy
-37.4721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
11.8928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

PmTm2 Tb5Pm3 Pm

Computed at

2023-07-25 01:24:12.007986

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: agm005752369).

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 agm005752369
data_agm005752369
_cell_length_a     6.25650
_cell_length_b     6.25692
_cell_length_c     8.10303
_cell_angle_alpha  105.11533
_cell_angle_beta   105.11288
_cell_angle_gamma  108.94217
_cell_volume       268.13012
_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 0.50000 0.00000 1.00000
  Pm1 Pm 0.62365 0.12371 0.24738 1.00000
  Pm2 Pm 0.87630 0.37636 0.75266 1.00000
  Pm3 Pm 0.24952 0.24954 0.49914 1.00000
  Pm4 Pm 0.12370 0.62364 0.24734 1.00000
  Pm5 Pm 0.37635 0.87629 0.75262 1.00000
  Pm6 Pm 0.75048 0.75046 0.50086 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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