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TbPr(TmBi2)2

Alexandria ALEX

Alex-ID: agm044681231 · Space group: Imma (#74)

Basic Information

Formula
TbPr(TmBi2)2
Alex-ID
agm044681231
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
516.41
ų
Cell a
9.0055
Å
Cell b
9.0055
Å
Cell c
9.0055
Å
α angle
120.03
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr(TmBi2)2
Tb
2.00 · 12.5%
Pr
2.00 · 12.5%
Tm
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.8428
eV/atom
Corrected total energy
-81.2509
eV
Raw total energy
-81.2509
eV

Electronic Structure

Indirect band gap
0.0057
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.0960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

TbTm3Bi4 Tb3TmBi4 PrBi

Computed at

2025-03-09 05:30:32

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: agm044681231).

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 agm044681231
data_agm044681231
_cell_length_a     9.00549
_cell_length_b     9.00549
_cell_length_c     9.00548
_cell_angle_alpha  120.03419
_cell_angle_beta   119.96927
_cell_angle_gamma  89.99707
_cell_volume       516.40963
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24852 0.23911 0.49059 1.00000
  Bi2 Bi 0.24852 0.75793 0.00941 1.00000
  Bi3 Bi 0.75148 0.24207 0.99059 1.00000
  Bi4 Bi 0.75148 0.76089 0.50941 1.00000
  Bi5 Bi 0.75762 0.75467 0.00295 1.00000
  Bi6 Bi 0.25172 0.75467 0.49705 1.00000
  Bi7 Bi 0.74828 0.24533 0.50295 1.00000
  Bi8 Bi 0.24238 0.24533 0.99705 1.00000
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