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Tb2Pm3PrSb6

Alexandria ALEX

Alex-ID: agm044187289 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm3PrSb6
Alex-ID
agm044187289
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.99
ų
Cell a
7.7503
Å
Cell b
7.7503
Å
Cell c
7.7485
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3PrSb6
Tb
2.00 · 16.7%
Pm
3.00 · 25.0%
Pr
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.1703
eV/atom
Corrected total energy
-67.0787
eV
Raw total energy
-67.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2550
eV
DOS at Fermi level
2.1634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb3PmSb4 PmPr3Sb4 Pm3PrSb4

Computed at

2025-03-12 23:45:28

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: agm044187289).

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 agm044187289
data_agm044187289
_cell_length_a     7.75034
_cell_length_b     7.75034
_cell_length_c     7.74854
_cell_angle_alpha  80.40312
_cell_angle_beta   99.59688
_cell_angle_gamma  59.99517
_cell_volume       379.99218
_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 0.33258 0.33258 0.00000 1.00000
  Tb2 Tb 0.66742 0.66742 0.00000 1.00000
  Pm1 Pm 0.16462 0.16462 0.50000 1.00000
  Pm2 Pm 0.83538 0.83538 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.42144 0.91708 0.24815 1.00000
  Sb2 Sb 0.25700 0.74300 0.75405 1.00000
  Sb3 Sb 0.57856 0.08292 0.75185 1.00000
  Sb4 Sb 0.08292 0.57856 0.24815 1.00000
  Sb5 Sb 0.74300 0.25700 0.24595 1.00000
  Sb6 Sb 0.91708 0.42144 0.75185 1.00000
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