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Ac12Pr6Ho

Alexandria ALEX

Alex-ID: agm006118214 · Space group: R-3 (#148)

Basic Information

Formula
Ac12Pr6Ho
Alex-ID
agm006118214
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
788.35
ų
Cell a
10.2681
Å
Cell b
10.2681
Å
Cell c
10.2681
Å
α angle
110.84
°
β angle
110.84
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Pr6Ho
Ac
12.00 · 63.2%
Pr
6.00 · 31.6%
Ho
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0359
eV/atom
Corrected total energy
-81.9006
eV
Raw total energy
-81.9006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Pr2Ho7 Ac Pr

Computed at

2023-08-26 08:47:11.621076

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: agm006118214).

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 agm006118214
data_agm006118214
_cell_length_a     10.26813
_cell_length_b     10.26813
_cell_length_c     10.26813
_cell_angle_alpha  110.83971
_cell_angle_beta   110.83971
_cell_angle_gamma  110.83971
_cell_volume       788.35249
_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 0.37601 0.06464 0.58376 1.00000
  Ac2 Ac 0.06464 0.58376 0.37601 1.00000
  Ac3 Ac 0.58376 0.37601 0.06464 1.00000
  Ac4 Ac 0.62399 0.93536 0.41624 1.00000
  Ac5 Ac 0.93536 0.41624 0.62399 1.00000
  Ac6 Ac 0.41624 0.62399 0.93536 1.00000
  Ac7 Ac 0.10169 0.15449 0.73829 1.00000
  Ac8 Ac 0.26171 0.89831 0.84551 1.00000
  Ac9 Ac 0.84551 0.26171 0.89831 1.00000
  Ac10 Ac 0.89831 0.84551 0.26171 1.00000
  Ac11 Ac 0.73829 0.10169 0.15449 1.00000
  Ac12 Ac 0.15449 0.73829 0.10169 1.00000
  Pr1 Pr 0.21366 0.31641 0.46697 1.00000
  Pr2 Pr 0.68359 0.53303 0.78634 1.00000
  Pr3 Pr 0.53303 0.78634 0.68359 1.00000
  Pr4 Pr 0.78634 0.68359 0.53303 1.00000
  Pr5 Pr 0.31641 0.46697 0.21366 1.00000
  Pr6 Pr 0.46697 0.21366 0.31641 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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