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Tb(Pm3Sc4)2

Alexandria ALEX

Alex-ID: agm003698413 · Space group: R-3 (#148)

Basic Information

Formula
Tb(Pm3Sc4)2
Alex-ID
agm003698413
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
436.31
ų
Cell a
9.2855
Å
Cell b
9.2855
Å
Cell c
7.9299
Å
α angle
54.16
°
β angle
54.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm3Sc4)2
Tb
1.00 · 6.7%
Pm
6.00 · 40.0%
Sc
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
0.1877
eV/atom
Corrected total energy
-80.9733
eV
Raw total energy
-80.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6555
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Tb5Pm3 Pm Sc

Computed at

2022-04-13 14:18:51.797003

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: agm003698413).

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 agm003698413
data_agm003698413
_cell_length_a     9.28548
_cell_length_b     9.28548
_cell_length_c     7.92991
_cell_angle_alpha  54.16367
_cell_angle_beta   54.16367
_cell_angle_gamma  60.00000
_cell_volume       436.30739
_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 0.42843 0.16888 0.78193 1.00000
  Pm2 Pm 0.83112 0.37924 0.21807 1.00000
  Pm3 Pm 0.37924 0.57157 0.21807 1.00000
  Pm4 Pm 0.62076 0.42843 0.78193 1.00000
  Pm5 Pm 0.16888 0.62076 0.78193 1.00000
  Pm6 Pm 0.57157 0.83112 0.21807 1.00000
  Sc1 Sc 0.62049 0.12752 0.30022 1.00000
  Sc2 Sc 0.87248 0.04822 0.69978 1.00000
  Sc3 Sc 0.04822 0.37951 0.69978 1.00000
  Sc4 Sc 0.77317 0.77317 0.68049 1.00000
  Sc5 Sc 0.22683 0.22683 0.31951 1.00000
  Sc6 Sc 0.95178 0.62049 0.30022 1.00000
  Sc7 Sc 0.12752 0.95178 0.30022 1.00000
  Sc8 Sc 0.37951 0.87248 0.69978 1.00000
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