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Tb2(PmIn)5

Alexandria ALEX

Alex-ID: agm003374776 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(PmIn)5
Alex-ID
agm003374776
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.03
ų
Cell a
5.2607
Å
Cell b
6.4200
Å
Cell c
12.1842
Å
α angle
107.66
°
β angle
90.00
°
γ angle
114.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PmIn)5
Tb
2.00 · 16.7%
Pm
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-50.5148
eV
Raw total energy
-50.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.5100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Pm5In3 PmIn Tb2In

Computed at

2022-02-08 18:49:31.405156

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: agm003374776).

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 agm003374776
data_agm003374776
_cell_length_a     5.26073
_cell_length_b     6.42000
_cell_length_c     12.18421
_cell_angle_alpha  107.65508
_cell_angle_beta   90.00000
_cell_angle_gamma  114.18691
_cell_volume       354.02903
_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 0.06978 0.13955 0.75803 1.00000
  Tb2 Tb 0.93022 0.86045 0.24197 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.65483 0.30965 0.00099 1.00000
  Pm3 Pm 0.63526 0.27052 0.27477 1.00000
  Pm4 Pm 0.36474 0.72948 0.72523 1.00000
  Pm5 Pm 0.34517 0.69035 0.99901 1.00000
  In1 In 0.17207 0.34414 0.46135 1.00000
  In2 In 0.72961 0.45922 0.77000 1.00000
  In3 In 0.27039 0.54078 0.23000 1.00000
  In4 In 0.82793 0.65586 0.53865 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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