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Ac3Tb3Pr5

Alexandria ALEX

Alex-ID: agm005686357 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac3Tb3Pr5
Alex-ID
agm005686357
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
506.66
ų
Cell a
6.1171
Å
Cell b
9.7795
Å
Cell c
9.7795
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb3Pr5
Ac
3.00 · 27.3%
Tb
3.00 · 27.3%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.6824
eV/atom
Formation energy
0.6808
eV/atom
Corrected total energy
-42.6527
eV
Raw total energy
-42.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

Tb5Pr3 Ac Pr

Computed at

2023-06-23 01:10:37.167550

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: agm005686357).

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 agm005686357
data_agm005686357
_cell_length_a     6.11714
_cell_length_b     9.77951
_cell_length_c     9.77951
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99995
_cell_angle_gamma  90.00040
_cell_volume       506.65578
_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 1.00000 0.58495 0.00000 1.00000
  Ac2 Ac 1.00000 1.00000 0.58495 1.00000
  Ac3 Ac 0.00000 0.41505 0.41505 1.00000
  Tb1 Tb 0.50000 0.74592 1.00000 1.00000
  Tb2 Tb 0.50000 0.25408 0.25408 1.00000
  Tb3 Tb 0.50000 0.00000 0.74592 1.00000
  Pr1 Pr 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50000 0.37661 1.00000 1.00000
  Pr4 Pr 0.50000 0.62339 0.62339 1.00000
  Pr5 Pr 0.50000 0.00000 0.37661 1.00000
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