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Tb2Pm5Y2

Alexandria ALEX

Alex-ID: agm009759385 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm5Y2
Alex-ID
agm009759385
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.40
ų
Cell a
8.0713
Å
Cell b
8.0713
Å
Cell c
8.0893
Å
α angle
72.49
°
β angle
72.49
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Y2
Tb
2.00 · 22.2%
Pm
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-45.7881
eV
Raw total energy
-45.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_551_spg12

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2024-05-05 23:46:14.616711

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: agm009759385).

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 agm009759385
data_agm009759385
_cell_length_a     8.07130
_cell_length_b     8.07130
_cell_length_c     8.08927
_cell_angle_alpha  72.49400
_cell_angle_beta   72.49400
_cell_angle_gamma  36.94626
_cell_volume       300.39900
_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 0.88952 0.88952 0.66620 1.00000
  Tb2 Tb 0.11048 0.11048 0.33380 1.00000
  Pm1 Pm 0.66689 0.66689 0.99957 1.00000
  Pm2 Pm 0.33311 0.33311 0.00043 1.00000
  Pm3 Pm 0.77722 0.77722 0.33418 1.00000
  Pm4 Pm 0.22278 0.22278 0.66582 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.55496 0.55496 0.66512 1.00000
  Y2 Y 0.44504 0.44504 0.33488 1.00000
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