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Tb12PmSc7

Alexandria ALEX

Alex-ID: agm003703248 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb12PmSc7
Alex-ID
agm003703248
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
601.22
ų
Cell a
9.0613
Å
Cell b
9.0613
Å
Cell c
9.0613
Å
α angle
108.04
°
β angle
108.04
°
γ angle
108.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12PmSc7
Tb
12.00 · 60.0%
Pm
1.00 · 5.0%
Sc
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
0.1740
eV/atom
Corrected total energy
-101.1782
eV
Raw total energy
-101.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
38.1609
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Tb Tb5Pm3 Sc

Computed at

2022-04-13 22:09:35.883870

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: agm003703248).

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 agm003703248
data_agm003703248
_cell_length_a     9.06126
_cell_length_b     9.06126
_cell_length_c     9.06126
_cell_angle_alpha  108.03672
_cell_angle_beta   108.03672
_cell_angle_gamma  108.03672
_cell_volume       601.21818
_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 0.06531 0.33723 0.85906 1.00000
  Tb2 Tb 0.66277 0.14094 0.93469 1.00000
  Tb3 Tb 0.63353 0.19238 0.52651 1.00000
  Tb4 Tb 0.80762 0.47349 0.36647 1.00000
  Tb5 Tb 0.14094 0.93469 0.66277 1.00000
  Tb6 Tb 0.47349 0.36647 0.80762 1.00000
  Tb7 Tb 0.52651 0.63353 0.19238 1.00000
  Tb8 Tb 0.85906 0.06531 0.33723 1.00000
  Tb9 Tb 0.19238 0.52651 0.63353 1.00000
  Tb10 Tb 0.36647 0.80762 0.47349 1.00000
  Tb11 Tb 0.33723 0.85906 0.06531 1.00000
  Tb12 Tb 0.93469 0.66277 0.14094 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.88716 0.60838 0.75925 1.00000
  Sc2 Sc 0.39162 0.24075 0.11284 1.00000
  Sc3 Sc 0.24075 0.11284 0.39162 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.75925 0.88716 0.60838 1.00000
  Sc6 Sc 0.60838 0.75925 0.88716 1.00000
  Sc7 Sc 0.11284 0.39162 0.24075 1.00000
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