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AcTb5Pr

Alexandria ALEX

Alex-ID: agm005758189 · Space group: C2/c (#15)

Basic Information

Formula
AcTb5Pr
Alex-ID
agm005758189
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
488.54
ų
Cell a
6.7030
Å
Cell b
6.7030
Å
Cell c
12.0147
Å
α angle
106.17
°
β angle
106.17
°
γ angle
95.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5Pr
Ac
2.00 · 14.3%
Tb
10.00 · 71.4%
Pr
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
0.0955
eV/atom
Corrected total energy
-62.7714
eV
Raw total energy
-62.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
21.6231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Tb5Pr Ac

Computed at

2023-07-14 23:51:33.812123

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: agm005758189).

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 agm005758189
data_agm005758189
_cell_length_a     6.70301
_cell_length_b     6.70301
_cell_length_c     12.01467
_cell_angle_alpha  106.16650
_cell_angle_beta   106.16649
_cell_angle_gamma  95.80965
_cell_volume       488.53684
_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
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.38394 0.03574 0.83313 1.00000
  Tb2 Tb 0.46974 0.76339 0.53509 1.00000
  Tb3 Tb 0.03574 0.38394 0.33313 1.00000
  Tb4 Tb 0.82549 0.17451 0.75000 1.00000
  Tb5 Tb 0.23661 0.53026 0.96491 1.00000
  Tb6 Tb 0.76339 0.46974 0.03509 1.00000
  Tb7 Tb 0.17451 0.82549 0.25000 1.00000
  Tb8 Tb 0.96426 0.61606 0.66687 1.00000
  Tb9 Tb 0.53026 0.23661 0.46491 1.00000
  Tb10 Tb 0.61606 0.96426 0.16687 1.00000
  Pr1 Pr 0.48433 0.51567 0.75000 1.00000
  Pr2 Pr 0.51567 0.48433 0.25000 1.00000
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