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Tb2Pr2Sm5

Alexandria ALEX

Alex-ID: agm009694258 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2Sm5
Alex-ID
agm009694258
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.60
ų
Cell a
8.1514
Å
Cell b
8.1514
Å
Cell c
10.9183
Å
α angle
77.14
°
β angle
77.14
°
γ angle
25.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Sm5
Tb
2.00 · 22.2%
Pr
2.00 · 22.2%
Sm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-42.3034
eV
Raw total energy
-42.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_963_spg12

Decomposition

Tb4PrSm3 Tb4Pr3Sm PrSm4

Computed at

2024-05-05 07:40:49.920248

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: agm009694258).

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 agm009694258
data_agm009694258
_cell_length_a     8.15143
_cell_length_b     8.15143
_cell_length_c     10.91831
_cell_angle_alpha  77.14346
_cell_angle_beta   77.14346
_cell_angle_gamma  25.63591
_cell_volume       305.59609
_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 0.66728 0.66728 0.77874 1.00000
  Tb2 Tb 0.33272 0.33272 0.22126 1.00000
  Pr1 Pr 0.00058 0.00058 0.66820 1.00000
  Pr2 Pr 0.99942 0.99942 0.33180 1.00000
  Sm1 Sm 0.66749 0.66749 0.11001 1.00000
  Sm2 Sm 0.33251 0.33251 0.88999 1.00000
  Sm3 Sm 0.66817 0.66817 0.44370 1.00000
  Sm4 Sm 0.33183 0.33183 0.55630 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
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