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Tb(PmSc2)2

Alexandria ALEX

Alex-ID: agm005993940 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(PmSc2)2
Alex-ID
agm005993940
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.82
ų
Cell a
6.5102
Å
Cell b
6.5102
Å
Cell c
6.5102
Å
α angle
121.87
°
β angle
103.65
°
γ angle
103.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmSc2)2
Tb
1.00 · 14.3%
Pm
2.00 · 28.6%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2672
eV/atom
Formation energy
0.2658
eV/atom
Corrected total energy
-37.5995
eV
Raw total energy
-37.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3839
Total magnetisation
0.0328
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Tb5Pm3 Pm Sc

Computed at

2023-10-15 17:41:31

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: agm005993940).

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 agm005993940
data_agm005993940
_cell_length_a     6.51021
_cell_length_b     6.51021
_cell_length_c     6.51021
_cell_angle_alpha  121.86501
_cell_angle_beta   103.65289
_cell_angle_gamma  103.65299
_cell_volume       204.82243
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.25000 0.75000 1.00000
  Pm2 Pm 0.50000 0.75000 0.25000 1.00000
  Sc1 Sc 1.00000 0.30716 0.69284 1.00000
  Sc2 Sc 0.00000 0.69284 0.30716 1.00000
  Sc3 Sc 0.61431 0.30716 0.30716 1.00000
  Sc4 Sc 0.38569 0.69284 0.69284 1.00000
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