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Tb5Pm6In

Alexandria ALEX

Alex-ID: agm006116276 · Space group: Immm (#71)

Basic Information

Formula
Tb5Pm6In
Alex-ID
agm006116276
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.51
ų
Cell a
5.0242
Å
Cell b
9.4794
Å
Cell c
9.4794
Å
α angle
107.34
°
β angle
105.36
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm6In
In
1.00 · 8.3%
Tb
5.00 · 41.7%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-55.1117
eV
Raw total energy
-55.1117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.4261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

TbPm5In2 Tb5Pm3 Pm

Computed at

2023-08-29 03:03:09.772944

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: agm006116276).

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 agm006116276
data_agm006116276
_cell_length_a     5.02416
_cell_length_b     9.47944
_cell_length_c     9.47944
_cell_angle_alpha  107.33565
_cell_angle_beta   105.35785
_cell_angle_gamma  105.35786
_cell_volume       385.50554
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.16762 0.83238 1.00000
  Tb2 Tb 0.00000 0.33607 0.66393 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 1.00000 0.66393 0.33607 1.00000
  Tb5 Tb 0.50000 0.83238 0.16762 1.00000
  Pm1 Pm 0.24535 0.08035 0.41020 1.00000
  Pm2 Pm 0.75465 0.58980 0.91965 1.00000
  Pm3 Pm 0.74410 0.24403 0.24403 1.00000
  Pm4 Pm 0.25590 0.75597 0.75597 1.00000
  Pm5 Pm 0.24535 0.41020 0.08035 1.00000
  Pm6 Pm 0.75465 0.91965 0.58980 1.00000
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