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Ac6PrSm12

Alexandria ALEX

Alex-ID: agm006115580 · Space group: R-3m (#166)

Basic Information

Formula
Ac6PrSm12
Alex-ID
agm006115580
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
741.14
ų
Cell a
9.1744
Å
Cell b
9.1744
Å
Cell c
9.1744
Å
α angle
98.88
°
β angle
98.88
°
γ angle
98.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PrSm12
Ac
6.00 · 31.6%
Pr
1.00 · 5.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2533
eV/atom
Formation energy
0.2523
eV/atom
Corrected total energy
-81.3241
eV
Raw total energy
-81.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.9837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

PrSm4 Ac Sm

Computed at

2023-08-26 09:26:40.747216

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: agm006115580).

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 agm006115580
data_agm006115580
_cell_length_a     9.17436
_cell_length_b     9.17436
_cell_length_c     9.17436
_cell_angle_alpha  98.87812
_cell_angle_beta   98.87812
_cell_angle_gamma  98.87812
_cell_volume       741.14408
_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 0.89429 0.33654 0.89429 1.00000
  Ac2 Ac 0.89429 0.89429 0.33654 1.00000
  Ac3 Ac 0.33654 0.89429 0.89429 1.00000
  Ac4 Ac 0.10571 0.10571 0.66346 1.00000
  Ac5 Ac 0.10571 0.66346 0.10571 1.00000
  Ac6 Ac 0.66346 0.10571 0.10571 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75172 0.24828 0.50000 1.00000
  Sm2 Sm 0.35642 0.07516 0.35642 1.00000
  Sm3 Sm 0.35642 0.35642 0.07516 1.00000
  Sm4 Sm 0.92484 0.64358 0.64358 1.00000
  Sm5 Sm 0.64358 0.64358 0.92484 1.00000
  Sm6 Sm 0.64358 0.92484 0.64358 1.00000
  Sm7 Sm 0.50000 0.75172 0.24828 1.00000
  Sm8 Sm 0.24828 0.50000 0.75172 1.00000
  Sm9 Sm 0.24828 0.75172 0.50000 1.00000
  Sm10 Sm 0.50000 0.24828 0.75172 1.00000
  Sm11 Sm 0.75172 0.50000 0.24828 1.00000
  Sm12 Sm 0.07516 0.35642 0.35642 1.00000
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