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Ac6Tb2Pr

Alexandria ALEX

Alex-ID: agm005647547 · Space group: C2/c (#15)

Basic Information

Formula
Ac6Tb2Pr
Alex-ID
agm005647547
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
755.05
ų
Cell a
7.7927
Å
Cell b
9.9505
Å
Cell c
9.9505
Å
α angle
78.14
°
β angle
89.48
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tb2Pr
Ac
12.00 · 66.7%
Tb
4.00 · 22.2%
Pr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
0.1594
eV/atom
Corrected total energy
-74.5290
eV
Raw total energy
-74.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2367_spg15

Decomposition

Tb5Pr3 Tb5Pr Ac

Computed at

2023-07-09 09:33:14.651611

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: agm005647547).

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 agm005647547
data_agm005647547
_cell_length_a     7.79273
_cell_length_b     9.95046
_cell_length_c     9.95046
_cell_angle_alpha  78.14030
_cell_angle_beta   89.48030
_cell_angle_gamma  89.48030
_cell_volume       755.04961
_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 0.62950 0.59860 0.60479 1.00000
  Ac2 Ac 0.87050 0.39521 0.40140 1.00000
  Ac3 Ac 0.37050 0.40140 0.39521 1.00000
  Ac4 Ac 0.12950 0.60479 0.59860 1.00000
  Ac5 Ac 0.87813 0.89940 0.39349 1.00000
  Ac6 Ac 0.62187 0.60651 0.10060 1.00000
  Ac7 Ac 0.12187 0.10060 0.60651 1.00000
  Ac8 Ac 0.37813 0.39349 0.89940 1.00000
  Ac9 Ac 0.11221 0.65325 0.11223 1.00000
  Ac10 Ac 0.38779 0.88777 0.34675 1.00000
  Ac11 Ac 0.88779 0.34675 0.88777 1.00000
  Ac12 Ac 0.61221 0.11223 0.65325 1.00000
  Tb1 Tb 0.38933 0.79349 0.80163 1.00000
  Tb2 Tb 0.11067 0.19837 0.20651 1.00000
  Tb3 Tb 0.61067 0.20651 0.19837 1.00000
  Tb4 Tb 0.88933 0.80163 0.79349 1.00000
  Pr1 Pr 0.25000 0.03223 0.96777 1.00000
  Pr2 Pr 0.75000 0.96777 0.03223 1.00000
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