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Tb(Pm2Sm5)2

Alexandria ALEX

Alex-ID: agm006006232 · Space group: I4/m (#87)

Basic Information

Formula
Tb(Pm2Sm5)2
Alex-ID
agm006006232
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
559.83
ų
Cell a
11.5114
Å
Cell b
9.0422
Å
Cell c
9.0422
Å
α angle
66.10
°
β angle
50.47
°
γ angle
50.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm2Sm5)2
Tb
1.00 · 6.7%
Pm
4.00 · 26.7%
Sm
10.00 · 66.7%

Energy & Stability

Energy above hull
0.4102
eV/atom
Formation energy
0.4080
eV/atom
Corrected total energy
-64.7505
eV
Raw total energy
-64.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

PmSm2 Tb4Pm3Sm Sm

Computed at

2023-08-08 13:49:31.755647

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: agm006006232).

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 agm006006232
data_agm006006232
_cell_length_a     11.51143
_cell_length_b     9.04219
_cell_length_c     9.04219
_cell_angle_alpha  66.09740
_cell_angle_beta   50.46571
_cell_angle_gamma  50.46571
_cell_volume       559.83482
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.56395 0.62143 0.25067 1.00000
  Pm2 Pm 0.81462 0.74933 0.62143 1.00000
  Pm3 Pm 0.18538 0.25067 0.37857 1.00000
  Pm4 Pm 0.43605 0.37857 0.74933 1.00000
  Sm1 Sm 0.25000 0.50000 0.50000 1.00000
  Sm2 Sm 0.71697 0.34740 0.89258 1.00000
  Sm3 Sm 0.93563 0.10742 0.34740 1.00000
  Sm4 Sm 0.39045 0.89258 0.65260 1.00000
  Sm5 Sm 0.95695 0.65260 0.10742 1.00000
  Sm6 Sm 0.28303 0.65260 0.10742 1.00000
  Sm7 Sm 0.75000 0.50000 0.50000 1.00000
  Sm8 Sm 0.04305 0.34740 0.89258 1.00000
  Sm9 Sm 0.60955 0.10742 0.34740 1.00000
  Sm10 Sm 0.06437 0.89258 0.65260 1.00000
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