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Tb(Pm5Sm2)2

Alexandria ALEX

Alex-ID: agm006006239 · Space group: I4/m (#87)

Basic Information

Formula
Tb(Pm5Sm2)2
Alex-ID
agm006006239
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
600.21
ų
Cell a
7.8221
Å
Cell b
9.5931
Å
Cell c
9.5931
Å
α angle
80.43
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm5Sm2)2
Tb
1.00 · 6.7%
Pm
10.00 · 66.7%
Sm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7161
eV/atom
Formation energy
0.7144
eV/atom
Corrected total energy
-60.3163
eV
Raw total energy
-60.3163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PmSm2 Tb4Pm3Sm Pm

Computed at

2023-08-08 11:44:16.630671

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: agm006006239).

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 agm006006239
data_agm006006239
_cell_length_a     7.82211
_cell_length_b     9.59314
_cell_length_c     9.59314
_cell_angle_alpha  80.43227
_cell_angle_beta   65.94002
_cell_angle_gamma  65.94003
_cell_volume       600.20669
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.65168 0.29881 0.89939 1.00000
  Pm3 Pm 0.04951 0.10061 0.29881 1.00000
  Pm4 Pm 0.44893 0.89939 0.70119 1.00000
  Pm5 Pm 0.84988 0.70119 0.10061 1.00000
  Pm6 Pm 0.34832 0.70119 0.10061 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.15012 0.29881 0.89939 1.00000
  Pm9 Pm 0.55107 0.10061 0.29881 1.00000
  Pm10 Pm 0.95049 0.89939 0.70119 1.00000
  Sm1 Sm 0.39941 0.80141 0.39978 1.00000
  Sm2 Sm 0.79919 0.60022 0.80141 1.00000
  Sm3 Sm 0.20081 0.39978 0.19859 1.00000
  Sm4 Sm 0.60059 0.19859 0.60022 1.00000
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