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Ac(Tb4Pr3)2

Alexandria ALEX

Alex-ID: agm006006151 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Tb4Pr3)2
Alex-ID
agm006006151
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
524.51
ų
Cell a
9.8673
Å
Cell b
9.8673
Å
Cell c
8.4350
Å
α angle
54.20
°
β angle
54.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Tb4Pr3)2
Ac
1.00 · 6.7%
Tb
8.00 · 53.3%
Pr
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1943
eV/atom
Corrected total energy
-66.9563
eV
Raw total energy
-66.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

Tb5Pr3 Ac Pr

Computed at

2023-08-31 12:15:06.194163

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: agm006006151).

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 agm006006151
data_agm006006151
_cell_length_a     9.86729
_cell_length_b     9.86729
_cell_length_c     8.43503
_cell_angle_alpha  54.20414
_cell_angle_beta   54.20415
_cell_angle_gamma  60.00000
_cell_volume       524.51222
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.85982 0.38796 0.69507 1.00000
  Tb2 Tb 0.94284 0.14018 0.30493 1.00000
  Tb3 Tb 0.61204 0.94284 0.30493 1.00000
  Tb4 Tb 0.22937 0.22937 0.31190 1.00000
  Tb5 Tb 0.77063 0.77063 0.68810 1.00000
  Tb6 Tb 0.38796 0.05716 0.69507 1.00000
  Tb7 Tb 0.05716 0.85982 0.69507 1.00000
  Tb8 Tb 0.14018 0.61204 0.30493 1.00000
  Pr1 Pr 0.83209 0.57208 0.21505 1.00000
  Pr2 Pr 0.61921 0.16791 0.78495 1.00000
  Pr3 Pr 0.42792 0.61921 0.78495 1.00000
  Pr4 Pr 0.57208 0.38079 0.21505 1.00000
  Pr5 Pr 0.38079 0.83209 0.21505 1.00000
  Pr6 Pr 0.16791 0.42792 0.78495 1.00000
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