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HEAS Data Platform · Materials Science Database

Tb5Pm5Y2

Alexandria ALEX

Alex-ID: agm005648308 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Pm5Y2
Alex-ID
agm005648308
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.04
ų
Cell a
5.0882
Å
Cell b
8.0476
Å
Cell c
10.8092
Å
α angle
72.72
°
β angle
76.39
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm5Y2
Tb
5.00 · 41.7%
Pm
5.00 · 41.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-59.6482
eV
Raw total energy
-59.6482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.5936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2023-06-19 13:22:43.708836

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: agm005648308).

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 agm005648308
data_agm005648308
_cell_length_a     5.08823
_cell_length_b     8.04763
_cell_length_c     10.80923
_cell_angle_alpha  72.71608
_cell_angle_beta   76.38685
_cell_angle_gamma  71.57079
_cell_volume       396.03973
_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 0.83245 0.83455 0.50055 1.00000
  Tb2 Tb 0.25053 0.75056 0.74837 1.00000
  Tb3 Tb 0.74947 0.24944 0.25163 1.00000
  Tb4 Tb 0.16755 0.16545 0.49945 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33378 0.33253 0.99992 1.00000
  Pm3 Pm 0.41578 0.91804 0.25041 1.00000
  Pm4 Pm 0.58422 0.08196 0.74959 1.00000
  Pm5 Pm 0.66622 0.66747 0.00008 1.00000
  Y1 Y 0.91666 0.41759 0.74909 1.00000
  Y2 Y 0.08334 0.58241 0.25091 1.00000
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