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AcTb7Pr4

Alexandria ALEX

Alex-ID: agm003670167 · Space group: C2/m (#12)

Basic Information

Formula
AcTb7Pr4
Alex-ID
agm003670167
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.89
ų
Cell a
6.1455
Å
Cell b
11.6954
Å
Cell c
6.9187
Å
α angle
83.44
°
β angle
63.63
°
γ angle
74.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb7Pr4
Ac
1.00 · 8.3%
Tb
7.00 · 58.3%
Pr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2829
eV/atom
Formation energy
0.2796
eV/atom
Corrected total energy
-52.3155
eV
Raw total energy
-52.3155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
19.5731
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Pr3 Tb5Pr Ac

Computed at

2022-04-20 13:16:24.634147

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: agm003670167).

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 agm003670167
data_agm003670167
_cell_length_a     6.14552
_cell_length_b     11.69539
_cell_length_c     6.91873
_cell_angle_alpha  83.43570
_cell_angle_beta   63.63284
_cell_angle_gamma  74.76774
_cell_volume       429.89080
_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
  Tb1 Tb 0.78351 0.92135 0.51162 1.00000
  Tb2 Tb 0.21649 0.07865 0.48838 1.00000
  Tb3 Tb 0.05847 0.66659 0.21648 1.00000
  Tb4 Tb 0.94153 0.33341 0.78352 1.00000
  Tb5 Tb 0.36739 0.50157 0.76366 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.63261 0.49843 0.23634 1.00000
  Pr1 Pr 0.63139 0.22358 0.51363 1.00000
  Pr2 Pr 0.36861 0.77642 0.48637 1.00000
  Pr3 Pr 0.75641 0.67641 0.81077 1.00000
  Pr4 Pr 0.24359 0.32359 0.18923 1.00000
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