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HEAS Data Platform · Materials Science Database

Tb2Pm2Sm5

Alexandria ALEX

Alex-ID: agm010047669 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm2Sm5
Alex-ID
agm010047669
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.56
ų
Cell a
6.2643
Å
Cell b
6.2678
Å
Cell c
8.0966
Å
α angle
75.05
°
β angle
82.48
°
γ angle
80.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Sm5
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Sm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-42.2144
eV
Raw total energy
-42.2144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

PmSm2 Tb4Pm3Sm Sm

Computed at

2024-05-15 07:45:53.894501

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: agm010047669).

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 agm010047669
data_agm010047669
_cell_length_a     6.26429
_cell_length_b     6.26782
_cell_length_c     8.09658
_cell_angle_alpha  75.05411
_cell_angle_beta   82.47692
_cell_angle_gamma  80.41748
_cell_volume       301.56460
_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 0.44472 0.22231 0.11021 1.00000
  Tb2 Tb 0.55528 0.77769 0.88979 1.00000
  Pm1 Pm 0.33295 0.66691 0.33185 1.00000
  Pm2 Pm 0.66705 0.33309 0.66815 1.00000
  Sm1 Sm 0.22319 0.11132 0.55564 1.00000
  Sm2 Sm 0.77681 0.88868 0.44436 1.00000
  Sm3 Sm 0.11136 0.55657 0.77904 1.00000
  Sm4 Sm 0.88864 0.44343 0.22096 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
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