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TbPm3Bi2

Alexandria ALEX

Alex-ID: agm003423935 · Space group: Ibam (#72)

Basic Information

Formula
TbPm3Bi2
Alex-ID
agm003423935
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
427.06
ų
Cell a
7.1422
Å
Cell b
7.9960
Å
Cell c
9.2009
Å
α angle
115.76
°
β angle
112.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3Bi2
Tb
2.00 · 16.7%
Pm
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2741
eV/atom
Formation energy
-0.4062
eV/atom
Corrected total energy
-58.1666
eV
Raw total energy
-58.1666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
14.6977
Total magnetisation
1.2352
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Tb2(PmBi)3 Pm5Bi3 Tb

Computed at

2022-02-13 22:33:50.903208

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: agm003423935).

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 agm003423935
data_agm003423935
_cell_length_a     7.14224
_cell_length_b     7.99603
_cell_length_c     9.20090
_cell_angle_alpha  115.75503
_cell_angle_beta   112.83800
_cell_angle_gamma  90.00000
_cell_volume       427.06171
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.25000 0.00000 1.00000
  Pm2 Pm 0.50000 0.75000 0.00000 1.00000
  Pm3 Pm 0.79921 0.04921 0.59842 1.00000
  Pm4 Pm 0.20079 0.45079 0.40158 1.00000
  Pm5 Pm 0.20079 0.95079 0.40158 1.00000
  Pm6 Pm 0.79921 0.54921 0.59842 1.00000
  Bi1 Bi 0.51559 0.35199 0.70398 1.00000
  Bi2 Bi 0.81161 0.14801 0.29602 1.00000
  Bi3 Bi 0.18839 0.85199 0.70398 1.00000
  Bi4 Bi 0.48441 0.64801 0.29602 1.00000
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