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Tb2PmBi3

Alexandria ALEX

Alex-ID: agm021019768 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PmBi3
Alex-ID
agm021019768
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.30
ų
Cell a
7.8358
Å
Cell b
7.8358
Å
Cell c
7.8256
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmBi3
Tb
4.00 · 33.3%
Pm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.8979
eV/atom
Corrected total energy
-62.0910
eV
Raw total energy
-62.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1450
eV
DOS at Fermi level
2.2842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TbPm3Bi4 Tb3PmBi4

Computed at

2025-01-19 02:24:26

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: agm021019768).

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 agm021019768
data_agm021019768
_cell_length_a     7.83576
_cell_length_b     7.83576
_cell_length_c     7.82561
_cell_angle_alpha  80.40040
_cell_angle_beta   99.59960
_cell_angle_gamma  60.00267
_cell_volume       392.29978
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.83189 0.83189 0.50000 1.00000
  Tb4 Tb 0.16811 0.16811 0.50000 1.00000
  Pm1 Pm 0.66618 0.66618 0.00000 1.00000
  Pm2 Pm 0.33382 0.33382 0.00000 1.00000
  Bi1 Bi 0.75500 0.24500 0.25475 1.00000
  Bi2 Bi 0.24500 0.75500 0.74525 1.00000
  Bi3 Bi 0.08430 0.58547 0.25338 1.00000
  Bi4 Bi 0.41453 0.91570 0.25338 1.00000
  Bi5 Bi 0.58547 0.08430 0.74662 1.00000
  Bi6 Bi 0.91570 0.41453 0.74662 1.00000
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