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TbPm3Sc2

Alexandria ALEX

Alex-ID: agm005692419 · Space group: Cmcm (#63)

Basic Information

Formula
TbPm3Sc2
Alex-ID
agm005692419
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.68
ų
Cell a
5.4998
Å
Cell b
8.7361
Å
Cell c
8.7361
Å
α angle
111.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3Sc2
Tb
2.00 · 16.7%
Pm
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
0.2710
eV/atom
Corrected total energy
-59.8429
eV
Raw total energy
-59.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
21.1855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1045_spg63

Decomposition

Tb5Pm3 Pm Sc

Computed at

2023-08-24 18:18:38.186456

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: agm005692419).

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 agm005692419
data_agm005692419
_cell_length_a     5.49978
_cell_length_b     8.73611
_cell_length_c     8.73611
_cell_angle_alpha  111.81744
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       389.67617
_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 0.99301 0.72430 0.72430 1.00000
  Tb2 Tb 0.49301 0.27570 0.27570 1.00000
  Pm1 Pm 0.99299 0.89019 0.37528 1.00000
  Pm2 Pm 0.49299 0.62472 0.10981 1.00000
  Pm3 Pm 0.99299 0.37528 0.89019 1.00000
  Pm4 Pm 0.49299 0.10981 0.62472 1.00000
  Pm5 Pm 0.49301 0.90594 0.90594 1.00000
  Pm6 Pm 0.99301 0.09406 0.09406 1.00000
  Sc1 Sc 0.49300 0.69595 0.48809 1.00000
  Sc2 Sc 0.99300 0.51191 0.30405 1.00000
  Sc3 Sc 0.49300 0.48809 0.69595 1.00000
  Sc4 Sc 0.99300 0.30405 0.51191 1.00000
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