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AcTb8Pr5

Alexandria ALEX

Alex-ID: agm006116495 · Space group: C2/m (#12)

Basic Information

Formula
AcTb8Pr5
Alex-ID
agm006116495
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
481.12
ų
Cell a
3.6092
Å
Cell b
17.0659
Å
Cell c
9.0434
Å
α angle
62.44
°
β angle
101.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb8Pr5
Ac
1.00 · 7.1%
Tb
8.00 · 57.1%
Pr
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-64.3276
eV
Raw total energy
-64.3276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
19.2051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

Tb5Pr3 Ac Pr

Computed at

2023-08-11 11:43:54.788377

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: agm006116495).

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 agm006116495
data_agm006116495
_cell_length_a     3.60918
_cell_length_b     17.06585
_cell_length_c     9.04341
_cell_angle_alpha  62.43600
_cell_angle_beta   101.51051
_cell_angle_gamma  90.00000
_cell_volume       481.12082
_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 0.49980 0.49995 0.99960 1.00000
  Tb1 Tb 0.07957 0.27421 0.15913 1.00000
  Tb2 Tb 0.92034 0.72581 0.84068 1.00000
  Tb3 Tb 0.14762 0.56191 0.29525 1.00000
  Tb4 Tb 0.85203 0.43809 0.70405 1.00000
  Tb5 Tb 0.21610 0.85464 0.43221 1.00000
  Tb6 Tb 0.78414 0.14534 0.56827 1.00000
  Tb7 Tb 0.57944 0.77855 0.15888 1.00000
  Tb8 Tb 0.42062 0.22148 0.84125 1.00000
  Pr1 Pr 0.28242 0.64642 0.56484 1.00000
  Pr2 Pr 0.71735 0.35357 0.43469 1.00000
  Pr3 Pr 0.35526 0.94068 0.71052 1.00000
  Pr4 Pr 0.64513 0.05932 0.29027 1.00000
  Pr5 Pr 0.00018 0.00002 0.00036 1.00000
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