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Tb2Pm4Y

Alexandria ALEX

Alex-ID: agm003440751 · Space group: Ima2 (#46)

Basic Information

Formula
Tb2Pm4Y
Alex-ID
agm003440751
Elements
3
Sites
14
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
473.12
ų
Cell a
8.9747
Å
Cell b
8.9726
Å
Cell c
8.9720
Å
α angle
134.81
°
β angle
99.67
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm4Y
Tb
4.00 · 28.6%
Pm
8.00 · 57.1%
Y
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.1751
eV/atom
Corrected total energy
-67.0091
eV
Raw total energy
-67.0091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
17.7437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1422_spg5

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2022-02-20 08:23:00.866160

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: agm003440751).

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 agm003440751
data_agm003440751
_cell_length_a     8.97466
_cell_length_b     8.97259
_cell_length_c     8.97199
_cell_angle_alpha  134.80555
_cell_angle_beta   99.67361
_cell_angle_gamma  97.30902
_cell_volume       473.12287
_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 0.59356 0.49772 0.90471 1.00000
  Tb2 Tb 0.65651 0.06106 0.40391 1.00000
  Tb3 Tb 0.62489 0.36024 0.23536 1.00000
  Tb4 Tb 0.12490 0.35947 0.73453 1.00000
  Pm1 Pm 0.87411 0.05205 0.17708 1.00000
  Pm2 Pm 0.37541 0.61787 0.24207 1.00000
  Pm3 Pm 0.87429 0.61651 0.74243 1.00000
  Pm4 Pm 0.78491 0.05333 0.76753 1.00000
  Pm5 Pm 0.28504 0.05322 0.26869 1.00000
  Pm6 Pm 0.37605 0.05316 0.67774 1.00000
  Pm7 Pm 0.46517 0.73275 0.76867 1.00000
  Pm8 Pm 0.96505 0.73331 0.26806 1.00000
  Y1 Y 0.09335 0.49805 0.40472 1.00000
  Y2 Y 0.15675 0.06127 0.90449 1.00000
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