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Tb(Pm3Sc)2

Alexandria ALEX

Alex-ID: agm003481925 · Space group: C2/c (#15)

Basic Information

Formula
Tb(Pm3Sc)2
Alex-ID
agm003481925
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
570.39
ų
Cell a
6.1419
Å
Cell b
9.9115
Å
Cell c
9.9115
Å
α angle
71.98
°
β angle
84.96
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm3Sc)2
Tb
2.00 · 11.1%
Pm
12.00 · 66.7%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
0.1018
eV/atom
Corrected total energy
-89.7655
eV
Raw total energy
-89.7655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
26.4591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Tb5Pm3 Pm Sc

Computed at

2022-03-10 18:15:50.312731

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: agm003481925).

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 agm003481925
data_agm003481925
_cell_length_a     6.14194
_cell_length_b     9.91149
_cell_length_c     9.91149
_cell_angle_alpha  71.98079
_cell_angle_beta   84.96235
_cell_angle_gamma  84.96235
_cell_volume       570.38768
_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 0.25000 0.10104 0.89896 1.00000
  Tb2 Tb 0.75000 0.89896 0.10104 1.00000
  Pm1 Pm 0.48720 0.68642 0.41465 1.00000
  Pm2 Pm 0.01280 0.58535 0.31358 1.00000
  Pm3 Pm 0.51280 0.31358 0.58535 1.00000
  Pm4 Pm 0.98720 0.41465 0.68642 1.00000
  Pm5 Pm 0.65743 0.08485 0.35901 1.00000
  Pm6 Pm 0.84257 0.64099 0.91515 1.00000
  Pm7 Pm 0.34257 0.91515 0.64099 1.00000
  Pm8 Pm 0.15743 0.35901 0.08485 1.00000
  Pm9 Pm 0.31869 0.73421 0.02166 1.00000
  Pm10 Pm 0.18131 0.97834 0.26579 1.00000
  Pm11 Pm 0.68131 0.26579 0.97834 1.00000
  Pm12 Pm 0.81869 0.02166 0.73421 1.00000
  Sc1 Sc 0.41094 0.55802 0.76977 1.00000
  Sc2 Sc 0.08906 0.23023 0.44198 1.00000
  Sc3 Sc 0.58906 0.44198 0.23023 1.00000
  Sc4 Sc 0.91094 0.76977 0.55802 1.00000
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