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HEAS Data Platform · Materials Science Database

TbPm5Tm3

Alexandria ALEX

Alex-ID: agm003565871 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPm5Tm3
Alex-ID
agm003565871
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
606.67
ų
Cell a
9.2081
Å
Cell b
9.2081
Å
Cell c
9.6742
Å
α angle
118.42
°
β angle
118.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm5Tm3
Tb
2.00 · 11.1%
Pm
10.00 · 55.6%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3202
eV/atom
Formation energy
0.3150
eV/atom
Corrected total energy
-77.9302
eV
Raw total energy
-77.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_97_spg140

Decomposition

PmTm2 Tb5Pm3 Pm

Computed at

2022-03-25 03:51:52.174423

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: agm003565871).

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 agm003565871
data_agm003565871
_cell_length_a     9.20807
_cell_length_b     9.20807
_cell_length_c     9.67417
_cell_angle_alpha  118.41862
_cell_angle_beta   118.41862
_cell_angle_gamma  90.00000
_cell_volume       606.66974
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.06915 0.56915 0.73619 1.00000
  Pm2 Pm 0.66704 0.16704 0.73619 1.00000
  Pm3 Pm 0.16704 0.06915 0.73619 1.00000
  Pm4 Pm 0.56915 0.66704 0.73619 1.00000
  Pm5 Pm 0.93085 0.43085 0.26381 1.00000
  Pm6 Pm 0.33296 0.83296 0.26381 1.00000
  Pm7 Pm 0.83296 0.93085 0.26381 1.00000
  Pm8 Pm 0.43085 0.33296 0.26381 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.61021 0.11021 0.00000 1.00000
  Tm2 Tm 0.38979 0.88979 1.00000 1.00000
  Tm3 Tm 0.88979 0.61021 0.00000 1.00000
  Tm4 Tm 0.11021 0.38979 1.00000 1.00000
  Tm5 Tm 0.25000 0.25000 0.50000 1.00000
  Tm6 Tm 0.75000 0.75000 0.50000 1.00000
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