Navigation

HEAS Data Platform · Materials Science Database

Tb5Pm5In2

Alexandria ALEX

Alex-ID: agm005654253 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Pm5In2
Alex-ID
agm005654253
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.08
ų
Cell a
4.8700
Å
Cell b
7.9539
Å
Cell c
10.0088
Å
α angle
90.00
°
β angle
90.02
°
γ angle
107.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm5In2
Tb
5.00 · 41.7%
Pm
5.00 · 41.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.1289
eV/atom
Corrected total energy
-54.0011
eV
Raw total energy
-54.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
14.4979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_129_spg12

Decomposition

TbPm5In2 Tb5Pm3 Tb2In

Computed at

2023-06-20 16:41:14.033419

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: agm005654253).

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 agm005654253
data_agm005654253
_cell_length_a     4.86997
_cell_length_b     7.95391
_cell_length_c     10.00883
_cell_angle_alpha  90.00468
_cell_angle_beta   90.02376
_cell_angle_gamma  107.82862
_cell_volume       369.07670
_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 0.66972 0.33904 0.50113 1.00000
  Tb2 Tb 0.82738 0.65570 0.74871 1.00000
  Tb3 Tb 0.17262 0.34430 0.25129 1.00000
  Tb4 Tb 0.33028 0.66096 0.49887 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.66819 0.33641 0.99937 1.00000
  Pm3 Pm 0.49423 0.98866 0.24982 1.00000
  Pm4 Pm 0.50577 0.01134 0.75018 1.00000
  Pm5 Pm 0.33181 0.66359 0.00063 1.00000
  In1 In 0.16930 0.33891 0.74780 1.00000
  In2 In 0.83070 0.66109 0.25220 1.00000
Get direct link