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Tb7Pr12Sc

Alexandria ALEX

Alex-ID: agm005778706 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb7Pr12Sc
Alex-ID
agm005778706
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
702.16
ų
Cell a
6.2764
Å
Cell b
11.5566
Å
Cell c
11.5566
Å
α angle
116.80
°
β angle
100.43
°
γ angle
100.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Pr12Sc
Tb
7.00 · 35.0%
Pr
12.00 · 60.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
0.1920
eV/atom
Corrected total energy
-92.3254
eV
Raw total energy
-92.3254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
28.2478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

Tb5Pr3 Pr Sc

Computed at

2023-07-16 09:25:47.106175

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: agm005778706).

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 agm005778706
data_agm005778706
_cell_length_a     6.27645
_cell_length_b     11.55661
_cell_length_c     11.55661
_cell_angle_alpha  116.79756
_cell_angle_beta   100.43004
_cell_angle_gamma  100.43004
_cell_volume       702.15581
_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 0.11781 0.75824 0.99991 1.00000
  Tb2 Tb 0.88209 0.99991 0.24167 1.00000
  Tb3 Tb 0.64042 0.75833 0.75824 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.35958 0.24167 0.24176 1.00000
  Tb6 Tb 0.11791 0.00009 0.75833 1.00000
  Tb7 Tb 0.88219 0.24176 0.00009 1.00000
  Pr1 Pr 0.08790 0.58824 0.17638 1.00000
  Pr2 Pr 0.08848 0.17638 0.58814 1.00000
  Pr3 Pr 0.57753 0.64777 0.99996 1.00000
  Pr4 Pr 0.42243 0.99996 0.35219 1.00000
  Pr5 Pr 0.50034 0.41186 0.58824 1.00000
  Pr6 Pr 0.07024 0.64781 0.64777 1.00000
  Pr7 Pr 0.92976 0.35219 0.35223 1.00000
  Pr8 Pr 0.49966 0.58814 0.41176 1.00000
  Pr9 Pr 0.57757 0.00004 0.64781 1.00000
  Pr10 Pr 0.42247 0.35223 0.00004 1.00000
  Pr11 Pr 0.91152 0.82362 0.41186 1.00000
  Pr12 Pr 0.91210 0.41176 0.82362 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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