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Ac6Tb2Pm

Alexandria ALEX

Alex-ID: agm005656905 · Space group: P-1 (#2)

Basic Information

Formula
Ac6Tb2Pm
Alex-ID
agm005656905
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
732.61
ų
Cell a
9.4280
Å
Cell b
14.9910
Å
Cell c
12.2277
Å
α angle
75.60
°
β angle
140.68
°
γ angle
129.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tb2Pm
Ac
12.00 · 66.7%
Tb
4.00 · 22.2%
Pm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-76.5008
eV
Raw total energy
-76.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
29.6058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3157_spg2

Decomposition

Tb5Pm3 Ac Tb

Computed at

2023-07-09 11:19:33.187758

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: agm005656905).

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 agm005656905
data_agm005656905
_cell_length_a     9.42796
_cell_length_b     14.99098
_cell_length_c     12.22770
_cell_angle_alpha  75.59820
_cell_angle_beta   140.68259
_cell_angle_gamma  129.50806
_cell_volume       732.61260
_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 0.01308 0.60564 0.58035 1.00000
  Ac2 Ac 0.92775 0.17104 0.25411 1.00000
  Ac3 Ac 0.98692 0.39436 0.41965 1.00000
  Ac4 Ac 0.07225 0.82896 0.74589 1.00000
  Ac5 Ac 0.56844 0.82506 0.24509 1.00000
  Ac6 Ac 0.51909 0.60819 0.08100 1.00000
  Ac7 Ac 0.43156 0.17494 0.75491 1.00000
  Ac8 Ac 0.48091 0.39181 0.91900 1.00000
  Ac9 Ac 0.80508 0.72712 0.91679 1.00000
  Ac10 Ac 0.63463 0.05505 0.41544 1.00000
  Ac11 Ac 0.19492 0.27288 0.08321 1.00000
  Ac12 Ac 0.36537 0.94495 0.58456 1.00000
  Tb1 Tb 0.74741 0.49733 0.74736 1.00000
  Tb2 Tb 0.69728 0.27793 0.58393 1.00000
  Tb3 Tb 0.25259 0.50267 0.25264 1.00000
  Tb4 Tb 0.30272 0.72207 0.41607 1.00000
  Pm1 Pm 0.13679 0.05342 0.91405 1.00000
  Pm2 Pm 0.86321 0.94658 0.08595 1.00000
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