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HEAS Data Platform · Materials Science Database

TbPm2YSc5

Alexandria ALEX

Alex-ID: agm005176104 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPm2YSc5
Alex-ID
agm005176104
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
505.53
ų
Cell a
8.3349
Å
Cell b
8.3349
Å
Cell c
9.3643
Å
α angle
116.43
°
β angle
116.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2YSc5
Tb
2.00 · 11.1%
Pm
4.00 · 22.2%
Y
2.00 · 11.1%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
0.2716
eV/atom
Corrected total energy
-99.6193
eV
Raw total energy
-99.6192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm5Y PmY2 Tb5Pm3 Sc

Computed at

2023-01-19 13:54:12.182254

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: agm005176104).

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 agm005176104
data_agm005176104
_cell_length_a     8.33488
_cell_length_b     8.33488
_cell_length_c     9.36426
_cell_angle_alpha  116.42569
_cell_angle_beta   116.42569
_cell_angle_gamma  90.00000
_cell_volume       505.53219
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11972 0.38028 0.00000 1.00000
  Pm2 Pm 0.61972 0.11972 1.00000 1.00000
  Pm3 Pm 0.38028 0.88028 0.00000 1.00000
  Pm4 Pm 0.88028 0.61972 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.92628 0.42628 0.27482 1.00000
  Sc2 Sc 0.65146 0.15146 0.72518 1.00000
  Sc3 Sc 0.07372 0.57372 0.72518 1.00000
  Sc4 Sc 0.15146 0.07372 0.72518 1.00000
  Sc5 Sc 0.57372 0.65146 0.72518 1.00000
  Sc6 Sc 0.84854 0.92628 0.27482 1.00000
  Sc7 Sc 0.42628 0.34854 0.27482 1.00000
  Sc8 Sc 0.34854 0.84854 0.27482 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.00000 0.00000 0.00000 1.00000
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