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Tb7Pm2Y3

Alexandria ALEX

Alex-ID: agm005603653 · Space group: P2/m (#10)

Basic Information

Formula
Tb7Pm2Y3
Alex-ID
agm005603653
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
392.38
ų
Cell a
3.5384
Å
Cell b
6.3669
Å
Cell c
17.9884
Å
α angle
104.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Pm2Y3
Tb
7.00 · 58.3%
Pm
2.00 · 16.7%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-60.4484
eV
Raw total energy
-60.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
17.6770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2023-06-13 19:07:14.743637

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: agm005603653).

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 agm005603653
data_agm005603653
_cell_length_a     3.53844
_cell_length_b     6.36687
_cell_length_c     17.98841
_cell_angle_alpha  104.48164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.38155
_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 0.50000 0.24215 0.49850 1.00000
  Tb2 Tb 0.50000 0.75785 0.50150 1.00000
  Tb3 Tb 0.00000 0.43866 0.16457 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Tb5 Tb 0.00000 0.56134 0.83543 1.00000
  Tb6 Tb 0.50000 0.05866 0.83315 1.00000
  Tb7 Tb 0.50000 0.94134 0.16685 1.00000
  Pm1 Pm 0.50000 0.38629 0.32770 1.00000
  Pm2 Pm 0.50000 0.61371 0.67230 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.88994 0.34174 1.00000
  Y3 Y 0.00000 0.11006 0.65826 1.00000
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