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TbPm4Sm

Alexandria ALEX

Alex-ID: agm070097520 · Space group: C2/m (#12)

Basic Information

Formula
TbPm4Sm
Alex-ID
agm070097520
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.45
ų
Cell a
8.1516
Å
Cell b
8.1516
Å
Cell c
7.2737
Å
α angle
77.13
°
β angle
102.87
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm4Sm
Tb
1.00 · 16.7%
Pm
4.00 · 66.7%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-28.2858
eV
Raw total energy
-28.2858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
8.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

PmSm2 Tb4Pm3Sm Pm

Computed at

2025-04-14 12:22:39

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: agm070097520).

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 agm070097520
data_agm070097520
_cell_length_a     8.15165
_cell_length_b     8.15165
_cell_length_c     7.27366
_cell_angle_alpha  77.12746
_cell_angle_beta   102.87254
_cell_angle_gamma  154.38242
_cell_volume       203.44676
_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 0.66591 0.33409 0.83396 1.00000
  Pm2 Pm 0.33409 0.66591 0.16604 1.00000
  Pm3 Pm 0.66631 0.33369 0.33234 1.00000
  Pm4 Pm 0.33369 0.66631 0.66766 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
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