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Ac8Pr2Sm

Alexandria ALEX

Alex-ID: agm003522656 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Pr2Sm
Alex-ID
agm003522656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.94
ų
Cell a
6.3138
Å
Cell b
9.1957
Å
Cell c
9.1957
Å
α angle
87.12
°
β angle
79.76
°
γ angle
79.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pr2Sm
Ac
8.00 · 72.7%
Pr
2.00 · 18.2%
Sm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3680
eV/atom
Formation energy
0.3676
eV/atom
Corrected total energy
-43.1157
eV
Raw total energy
-43.1157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9766
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

PrSm4 Ac Pr

Computed at

2022-03-17 06:22:31.771274

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: agm003522656).

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 agm003522656
data_agm003522656
_cell_length_a     6.31384
_cell_length_b     9.19569
_cell_length_c     9.19569
_cell_angle_alpha  87.11649
_cell_angle_beta   79.76148
_cell_angle_gamma  79.76148
_cell_volume       516.93789
_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 0.80048 0.14213 0.65561 1.00000
  Ac2 Ac 0.19952 0.34439 0.85787 1.00000
  Ac3 Ac 0.88546 0.26766 0.26766 1.00000
  Ac4 Ac 0.11454 0.73234 0.73234 1.00000
  Ac5 Ac 0.80048 0.65561 0.14213 1.00000
  Ac6 Ac 0.19952 0.85787 0.34439 1.00000
  Ac7 Ac 0.29270 0.41686 0.41686 1.00000
  Ac8 Ac 0.70730 0.58314 0.58314 1.00000
  Pr1 Pr 0.48267 0.13121 0.13121 1.00000
  Pr2 Pr 0.51733 0.86879 0.86879 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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