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Tb2Pr(SmBi2)3

Alexandria ALEX

Alex-ID: agm040632020 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr(SmBi2)3
Alex-ID
agm040632020
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.75
ų
Cell a
10.1695
Å
Cell b
10.1695
Å
Cell c
9.1036
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(SmBi2)3
Tb
2.00 · 16.7%
Pr
1.00 · 8.3%
Sm
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.9119
eV/atom
Corrected total energy
-62.4474
eV
Raw total energy
-62.4474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.6587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

Pr3SmBi4 Tb3SmBi4 TbSm3Bi4

Computed at

2025-02-26 00:24:38

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: agm040632020).

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 agm040632020
data_agm040632020
_cell_length_a     10.16951
_cell_length_b     10.16951
_cell_length_c     9.10364
_cell_angle_alpha  77.04787
_cell_angle_beta   102.95213
_cell_angle_gamma  154.13250
_cell_volume       399.75421
_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 0.16751 0.83249 0.33384 1.00000
  Tb2 Tb 0.83249 0.16751 0.66616 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16548 0.83452 0.83239 1.00000
  Sm3 Sm 0.83452 0.16548 0.16761 1.00000
  Bi1 Bi 0.66847 0.33153 0.08712 1.00000
  Bi2 Bi 0.33253 0.66747 0.41938 1.00000
  Bi3 Bi 0.33153 0.66847 0.91288 1.00000
  Bi4 Bi 0.99820 0.00180 0.74542 1.00000
  Bi5 Bi 0.00180 0.99820 0.25458 1.00000
  Bi6 Bi 0.66747 0.33253 0.58062 1.00000
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