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Tb2(PmIn)3

Alexandria ALEX

Alex-ID: agm003329092 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb2(PmIn)3
Alex-ID
agm003329092
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.09
ų
Cell a
4.4162
Å
Cell b
5.0512
Å
Cell c
11.0172
Å
α angle
103.25
°
β angle
101.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PmIn)3
Tb
2.00 · 25.0%
Pm
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.3474
eV/atom
Corrected total energy
-34.6047
eV
Raw total energy
-34.6047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.3967
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Pm5In3 PmIn Tb2In

Computed at

2022-01-22 19:50:35.618832

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: agm003329092).

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 agm003329092
data_agm003329092
_cell_length_a     4.41619
_cell_length_b     5.05118
_cell_length_c     11.01717
_cell_angle_alpha  103.25241
_cell_angle_beta   101.56169
_cell_angle_gamma  90.00000
_cell_volume       234.08912
_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 0.73683 0.23683 0.47366 1.00000
  Tb2 Tb 0.26317 0.76317 0.52634 1.00000
  Pm1 Pm 0.62003 0.62003 0.24006 1.00000
  Pm2 Pm 0.37997 0.37997 0.75994 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  In1 In 0.12648 0.12648 0.25295 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.87352 0.87352 0.74704 1.00000
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