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Ac(Tb4Pr)2

Alexandria ALEX

Alex-ID: agm005993682 · Space group: Immm (#71)

Basic Information

Formula
Ac(Tb4Pr)2
Alex-ID
agm005993682
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.63
ų
Cell a
5.5810
Å
Cell b
8.3457
Å
Cell c
9.5539
Å
α angle
115.89
°
β angle
106.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Tb4Pr)2
Ac
1.00 · 9.1%
Tb
8.00 · 72.7%
Pr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-49.2685
eV
Raw total energy
-49.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

Tb5Pr3 Tb5Pr Ac

Computed at

2023-09-29 15:26:52

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: agm005993682).

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 agm005993682
data_agm005993682
_cell_length_a     5.58105
_cell_length_b     8.34569
_cell_length_c     9.55387
_cell_angle_alpha  115.89409
_cell_angle_beta   106.98269
_cell_angle_gamma  90.00002
_cell_volume       378.63288
_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 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.64351 0.84742 0.28703 1.00000
  Tb2 Tb 0.35653 0.56039 0.71306 1.00000
  Tb3 Tb 0.15987 0.15991 0.31975 1.00000
  Tb4 Tb 0.99998 0.29651 0.99997 1.00000
  Tb5 Tb 0.84013 0.84009 0.68025 1.00000
  Tb6 Tb 0.64347 0.43961 0.28694 1.00000
  Tb7 Tb 0.35649 0.15257 0.71297 1.00000
  Tb8 Tb 0.00002 0.70349 0.00003 1.00000
  Pr1 Pr 0.19977 0.69973 0.39954 1.00000
  Pr2 Pr 0.80023 0.30027 0.60046 1.00000
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