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AcTb3Pr5

Alexandria ALEX

Alex-ID: agm005961600 · Space group: Imma (#74)

Basic Information

Formula
AcTb3Pr5
Alex-ID
agm005961600
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
641.15
ų
Cell a
10.1645
Å
Cell b
10.7462
Å
Cell c
7.2017
Å
α angle
109.55
°
β angle
90.00
°
γ angle
118.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3Pr5
Ac
2.00 · 11.1%
Tb
6.00 · 33.3%
Pr
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
0.0727
eV/atom
Corrected total energy
-82.5421
eV
Raw total energy
-82.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
26.3136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_373_spg74

Decomposition

Tb5Pr3 Ac Pr

Computed at

2023-08-01 09:35:11.214395

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: agm005961600).

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 agm005961600
data_agm005961600
_cell_length_a     10.16448
_cell_length_b     10.74616
_cell_length_c     7.20168
_cell_angle_alpha  109.55327
_cell_angle_beta   90.00000
_cell_angle_gamma  118.22501
_cell_volume       641.15138
_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 0.64667 0.00000 0.75000 1.00000
  Ac2 Ac 0.35333 1.00000 0.25000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.67071 0.34140 0.17072 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.32929 0.65860 0.82928 1.00000
  Tb5 Tb 0.67068 0.34140 0.67072 1.00000
  Tb6 Tb 0.32932 0.65860 0.32928 1.00000
  Pr1 Pr 0.30888 0.00000 0.75000 1.00000
  Pr2 Pr 0.65434 0.66506 0.08243 1.00000
  Pr3 Pr 0.01528 0.33643 0.91829 1.00000
  Pr4 Pr 0.34566 0.33494 0.91757 1.00000
  Pr5 Pr 0.67885 0.66357 0.58171 1.00000
  Pr6 Pr 0.69112 1.00000 0.25000 1.00000
  Pr7 Pr 0.01072 0.66506 0.58243 1.00000
  Pr8 Pr 0.98928 0.33494 0.41757 1.00000
  Pr9 Pr 0.32115 0.33643 0.41829 1.00000
  Pr10 Pr 0.98472 0.66357 0.08171 1.00000
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