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Tb3Pm2Sc

Alexandria ALEX

Alex-ID: agm005585702 · Space group: P-1 (#2)

Basic Information

Formula
Tb3Pm2Sc
Alex-ID
agm005585702
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.31
ų
Cell a
6.1266
Å
Cell b
9.3675
Å
Cell c
10.6442
Å
α angle
129.07
°
β angle
125.38
°
γ angle
77.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm2Sc
Tb
6.00 · 50.0%
Pm
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-59.0349
eV
Raw total energy
-59.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
16.4425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2259_spg2

Decomposition

Tb5Pm3 Pm Sc

Computed at

2023-08-24 20:23:38.440465

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: agm005585702).

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 agm005585702
data_agm005585702
_cell_length_a     6.12656
_cell_length_b     9.36753
_cell_length_c     10.64421
_cell_angle_alpha  129.07419
_cell_angle_beta   125.38095
_cell_angle_gamma  77.32059
_cell_volume       376.31086
_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 0.04210 0.36817 0.08188 1.00000
  Tb2 Tb 0.95790 0.63183 0.91812 1.00000
  Tb3 Tb 0.70993 0.37782 0.41918 1.00000
  Tb4 Tb 0.29007 0.62218 0.58082 1.00000
  Tb5 Tb 0.62697 0.62340 0.25151 1.00000
  Tb6 Tb 0.37303 0.37660 0.74849 1.00000
  Pm1 Pm 0.53503 0.87902 0.08305 1.00000
  Pm2 Pm 0.46497 0.12098 0.91695 1.00000
  Pm3 Pm 0.21268 0.87526 0.41668 1.00000
  Pm4 Pm 0.78732 0.12474 0.58332 1.00000
  Sc1 Sc 0.12304 0.12658 0.24760 1.00000
  Sc2 Sc 0.87696 0.87342 0.75240 1.00000
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