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Tb4Pr4Sm3

Alexandria ALEX

Alex-ID: agm005698246 · Space group: Immm (#71)

Basic Information

Formula
Tb4Pr4Sm3
Alex-ID
agm005698246
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.02
ų
Cell a
3.6287
Å
Cell b
9.5719
Å
Cell c
12.2098
Å
α angle
113.08
°
β angle
98.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr4Sm3
Tb
4.00 · 36.4%
Pr
4.00 · 36.4%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
0.1298
eV/atom
Corrected total energy
-50.4080
eV
Raw total energy
-50.4080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Tb4Pr3Sm PrSm4 Pr

Computed at

2023-06-30 00:34:34.154466

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: agm005698246).

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 agm005698246
data_agm005698246
_cell_length_a     3.62866
_cell_length_b     9.57186
_cell_length_c     12.20979
_cell_angle_alpha  113.07753
_cell_angle_beta   98.54542
_cell_angle_gamma  90.00000
_cell_volume       385.02352
_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 0.73948 0.23949 0.47899 1.00000
  Tb2 Tb 0.26052 0.76051 0.52101 1.00000
  Tb3 Tb 0.50000 0.81709 1.00000 1.00000
  Tb4 Tb 0.50000 0.18291 0.00000 1.00000
  Pr1 Pr 0.64560 0.46817 0.29116 1.00000
  Pr2 Pr 0.35440 0.17701 0.70884 1.00000
  Pr3 Pr 0.35440 0.53183 0.70884 1.00000
  Pr4 Pr 0.64560 0.82299 0.29116 1.00000
  Sm1 Sm 0.89274 0.89273 0.78546 1.00000
  Sm2 Sm 0.10726 0.10727 0.21454 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
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