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Tb3Pr3Sm5

Alexandria ALEX

Alex-ID: agm008328645 · Space group: P1 (#1)

Basic Information

Formula
Tb3Pr3Sm5
Alex-ID
agm008328645
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
373.14
ų
Cell a
6.2832
Å
Cell b
8.1332
Å
Cell c
8.1276
Å
α angle
107.35
°
β angle
104.99
°
γ angle
97.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr3Sm5
Tb
3.00 · 27.3%
Pr
3.00 · 27.3%
Sm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-51.6521
eV
Raw total energy
-51.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

Tb4PrSm3 Tb4Pr3Sm PrSm4

Computed at

2024-05-15 10:46:12.784312

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: agm008328645).

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 agm008328645
data_agm008328645
_cell_length_a     6.28321
_cell_length_b     8.13319
_cell_length_c     8.12760
_cell_angle_alpha  107.35186
_cell_angle_beta   104.99386
_cell_angle_gamma  97.47868
_cell_volume       373.13558
_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 0.54587 0.90956 0.72878 1.00000
  Tb2 Tb 0.90919 0.18107 0.18007 1.00000
  Tb3 Tb 0.09002 0.82040 0.90918 1.00000
  Pr1 Pr 0.00011 0.99935 0.54631 1.00000
  Pr2 Pr 0.63699 0.72871 0.09015 1.00000
  Pr3 Pr 0.27151 0.45527 0.63624 1.00000
  Sm1 Sm 0.81785 0.36259 0.81938 1.00000
  Sm2 Sm 0.18279 0.63535 0.27208 1.00000
  Sm3 Sm 0.45431 0.09138 0.36258 1.00000
  Sm4 Sm 0.72728 0.54560 0.45438 1.00000
  Sm5 Sm 0.36408 0.27072 0.00084 1.00000
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