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Tb2Pm3Sm

Alexandria ALEX

Alex-ID: agm017408738 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm3Sm
Alex-ID
agm017408738
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.00
ų
Cell a
9.5664
Å
Cell b
9.5664
Å
Cell c
10.2464
Å
α angle
57.65
°
β angle
122.35
°
γ angle
148.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3Sm
Tb
4.00 · 33.3%
Pm
6.00 · 50.0%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-56.2873
eV
Raw total energy
-56.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
16.1233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1465_spg15

Decomposition

PmSm2 Tb4Pm3Sm Pm

Computed at

2025-04-15 07:47:53

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: agm017408738).

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 agm017408738
data_agm017408738
_cell_length_a     9.56641
_cell_length_b     9.56641
_cell_length_c     10.24638
_cell_angle_alpha  57.65168
_cell_angle_beta   122.34832
_cell_angle_gamma  148.97015
_cell_volume       401.99868
_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 0.08342 0.91658 0.45922 1.00000
  Tb2 Tb 0.91658 0.08342 0.54078 1.00000
  Tb3 Tb 0.25005 0.74995 0.87559 1.00000
  Tb4 Tb 0.74995 0.25005 0.12441 1.00000
  Pm1 Pm 0.91614 0.08386 0.04188 1.00000
  Pm2 Pm 0.08386 0.91614 0.95812 1.00000
  Pm3 Pm 0.41649 0.58351 0.29234 1.00000
  Pm4 Pm 0.58351 0.41649 0.70766 1.00000
  Pm5 Pm 0.25033 0.74967 0.37469 1.00000
  Pm6 Pm 0.74967 0.25033 0.62531 1.00000
  Sm1 Sm 0.58335 0.41665 0.20903 1.00000
  Sm2 Sm 0.41665 0.58335 0.79097 1.00000
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