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TbPrSm

Alexandria ALEX

Alex-ID: agm017405663 · Space group: Cmcm (#63)

Basic Information

Formula
TbPrSm
Alex-ID
agm017405663
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.22
ų
Cell a
8.1271
Å
Cell b
8.1271
Å
Cell c
5.1450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrSm
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-28.1508
eV
Raw total energy
-28.1508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.5459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_521_spg12

Decomposition

Tb4Pr3Sm PrSm4 Pr

Computed at

2025-04-15 02:38:24

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: agm017405663).

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 agm017405663
data_agm017405663
_cell_length_a     8.12708
_cell_length_b     8.12708
_cell_length_c     5.14502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06248
_cell_volume       204.21612
_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 0.91839 0.08161 0.75000 1.00000
  Tb2 Tb 0.08161 0.91839 0.25000 1.00000
  Pr1 Pr 0.24989 0.75011 0.75000 1.00000
  Pr2 Pr 0.75011 0.24989 0.25000 1.00000
  Sm1 Sm 0.58195 0.41805 0.75000 1.00000
  Sm2 Sm 0.41805 0.58195 0.25000 1.00000
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