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HEAS Data Platform · Materials Science Database

Tb5Pm2Bi5

Alexandria ALEX

Alex-ID: agm003374871 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Pm2Bi5
Alex-ID
agm003374871
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.31
ų
Cell a
4.4667
Å
Cell b
7.6416
Å
Cell c
12.9254
Å
α angle
107.99
°
β angle
90.00
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm2Bi5
Tb
5.00 · 41.7%
Pm
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.6124
eV/atom
Corrected total energy
-59.4168
eV
Raw total energy
-59.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.3621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Tb5Bi3 Tb3Pm2Bi3 TbPm3Bi4

Computed at

2022-02-08 20:52:23.441265

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: agm003374871).

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 agm003374871
data_agm003374871
_cell_length_a     4.46669
_cell_length_b     7.64163
_cell_length_c     12.92538
_cell_angle_alpha  107.99050
_cell_angle_beta   90.00000
_cell_angle_gamma  106.99333
_cell_volume       399.30716
_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 0.50000 1.00000
  Tb2 Tb 0.65987 0.31974 0.03472 1.00000
  Tb3 Tb 0.71430 0.42860 0.33817 1.00000
  Tb4 Tb 0.28570 0.57140 0.66183 1.00000
  Tb5 Tb 0.34013 0.68026 0.96528 1.00000
  Pm1 Pm 0.04243 0.08486 0.78029 1.00000
  Pm2 Pm 0.95757 0.91514 0.21971 1.00000
  Bi1 Bi 0.12358 0.24715 0.44198 1.00000
  Bi2 Bi 0.70189 0.40378 0.79323 1.00000
  Bi3 Bi 0.29811 0.59622 0.20677 1.00000
  Bi4 Bi 0.87642 0.75285 0.55802 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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