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HEAS Data Platform · Materials Science Database

Tb2Pm3Y2

Alexandria ALEX

Alex-ID: agm009880997 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm3Y2
Alex-ID
agm009880997
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.38
ų
Cell a
6.2332
Å
Cell b
6.2332
Å
Cell c
8.0542
Å
α angle
82.53
°
β angle
97.47
°
γ angle
131.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3Y2
Tb
2.00 · 28.6%
Pm
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-36.3232
eV
Raw total energy
-36.3232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2025-04-19 11:33:59

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: agm009880997).

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 agm009880997
data_agm009880997
_cell_length_a     6.23322
_cell_length_b     6.23322
_cell_length_c     8.05422
_cell_angle_alpha  82.53432
_cell_angle_beta   97.46568
_cell_angle_gamma  131.66884
_cell_volume       231.37713
_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 0.14291 0.85709 0.92889 1.00000
  Tb2 Tb 0.85709 0.14291 0.07111 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.28625 0.71375 0.35555 1.00000
  Pm3 Pm 0.71375 0.28625 0.64445 1.00000
  Y1 Y 0.42789 0.57211 0.78842 1.00000
  Y2 Y 0.57211 0.42789 0.21158 1.00000
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