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Ac(TbPm6)2

Alexandria ALEX

Alex-ID: agm005808077 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac(TbPm6)2
Alex-ID
agm005808077
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,050.61
ų
Cell a
6.8255
Å
Cell b
6.8255
Å
Cell c
25.5444
Å
α angle
83.40
°
β angle
96.60
°
γ angle
64.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TbPm6)2
Ac
2.00 · 6.7%
Tb
4.00 · 13.3%
Pm
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-137.5824
eV
Raw total energy
-137.5824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
44.9149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_72_spg12

Decomposition

Tb5Pm3 Ac Pm

Computed at

2023-07-17 15:47:45.462684

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: agm005808077).

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 agm005808077
data_agm005808077
_cell_length_a     6.82547
_cell_length_b     6.82547
_cell_length_c     25.54441
_cell_angle_alpha  83.39913
_cell_angle_beta   96.60088
_cell_angle_gamma  64.68293
_cell_volume       1050.61224
_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 0.50441 0.99559 0.00525 1.00000
  Ac2 Ac 0.99559 0.50441 0.99475 1.00000
  Tb1 Tb 0.44883 0.05117 0.27501 1.00000
  Tb2 Tb 0.96534 0.53466 0.27671 1.00000
  Tb3 Tb 0.05117 0.44883 0.72499 1.00000
  Tb4 Tb 0.53466 0.96534 0.72329 1.00000
  Pm1 Pm 0.58796 0.39394 0.79649 1.00000
  Pm2 Pm 0.10606 0.91204 0.79649 1.00000
  Pm3 Pm 0.88721 0.61279 0.85141 1.00000
  Pm4 Pm 0.44198 0.55808 0.92434 1.00000
  Pm5 Pm 0.98905 0.99461 0.32980 1.00000
  Pm6 Pm 0.05802 0.94192 0.07566 1.00000
  Pm7 Pm 0.65888 0.31956 0.55547 1.00000
  Pm8 Pm 0.50539 0.51095 0.32980 1.00000
  Pm9 Pm 0.39665 0.10335 0.86280 1.00000
  Pm10 Pm 0.61279 0.88721 0.14859 1.00000
  Pm11 Pm 0.17578 0.32422 0.57583 1.00000
  Pm12 Pm 0.84112 0.18044 0.44453 1.00000
  Pm13 Pm 0.99461 0.98905 0.67020 1.00000
  Pm14 Pm 0.32422 0.17578 0.42417 1.00000
  Pm15 Pm 0.10335 0.39665 0.13720 1.00000
  Pm16 Pm 0.80254 0.69746 0.42570 1.00000
  Pm17 Pm 0.69746 0.80254 0.57430 1.00000
  Pm18 Pm 0.91204 0.10606 0.20351 1.00000
  Pm19 Pm 0.18044 0.84112 0.55547 1.00000
  Pm20 Pm 0.51095 0.50539 0.67020 1.00000
  Pm21 Pm 0.94192 0.05802 0.92434 1.00000
  Pm22 Pm 0.39394 0.58796 0.20351 1.00000
  Pm23 Pm 0.31956 0.65888 0.44453 1.00000
  Pm24 Pm 0.55808 0.44198 0.07566 1.00000
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