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Tb5(PmY)2

Alexandria ALEX

Alex-ID: agm009688741 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(PmY)2
Alex-ID
agm009688741
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.73
ų
Cell a
8.0064
Å
Cell b
8.0064
Å
Cell c
10.7725
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmY)2
Tb
5.00 · 55.6%
Pm
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-45.4830
eV
Raw total energy
-45.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2024-05-15 23:40:08.427373

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: agm009688741).

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 agm009688741
data_agm009688741
_cell_length_a     8.00643
_cell_length_b     8.00643
_cell_length_c     10.77251
_cell_angle_alpha  77.09111
_cell_angle_beta   77.09111
_cell_angle_gamma  25.81766
_cell_volume       292.73471
_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 0.66679 0.66679 0.11100 1.00000
  Tb2 Tb 0.33321 0.33321 0.88900 1.00000
  Tb3 Tb 0.66722 0.66722 0.44374 1.00000
  Tb4 Tb 0.33278 0.33278 0.55626 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66729 0.66729 0.77827 1.00000
  Pm2 Pm 0.33271 0.33271 0.22173 1.00000
  Y1 Y 0.00008 0.00008 0.66578 1.00000
  Y2 Y 0.99992 0.99992 0.33422 1.00000
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