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Tb2Pm2SmTm4

Alexandria ALEX

Alex-ID: agm033683741 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2SmTm4
Alex-ID
agm033683741
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.80
ų
Cell a
9.4806
Å
Cell b
9.4806
Å
Cell c
9.5212
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2SmTm4
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Sm
1.00 · 11.1%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-41.4250
eV
Raw total energy
-41.4250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Tb5Pm3 PmTm2 Pm2Sm3Tm TbTm5

Computed at

2025-01-01 02:31:40

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: agm033683741).

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 agm033683741
data_agm033683741
_cell_length_a     9.48062
_cell_length_b     9.48062
_cell_length_c     9.52117
_cell_angle_alpha  64.73756
_cell_angle_beta   115.26244
_cell_angle_gamma  158.23470
_cell_volume       285.79680
_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 0.85266 0.14734 0.33683 1.00000
  Tb2 Tb 0.14734 0.85266 0.66317 1.00000
  Pm1 Pm 0.33369 0.66631 0.99831 1.00000
  Pm2 Pm 0.66631 0.33369 0.00169 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.81440 0.18560 0.66250 1.00000
  Tm2 Tm 0.18560 0.81440 0.33750 1.00000
  Tm3 Tm 0.51934 0.48066 0.33562 1.00000
  Tm4 Tm 0.48066 0.51934 0.66438 1.00000
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