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Ac(PrSm)2

Alexandria ALEX

Alex-ID: agm014976589 · Space group: R-3m (#166)

Basic Information

Formula
Ac(PrSm)2
Alex-ID
agm014976589
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.40
ų
Cell a
15.3308
Å
Cell b
15.3308
Å
Cell c
15.3308
Å
α angle
14.07
°
β angle
14.07
°
γ angle
14.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PrSm)2
Ac
1.00 · 20.0%
Pr
2.00 · 40.0%
Sm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-22.9410
eV
Raw total energy
-22.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_367_spg166

Decomposition

PrSm4 Ac Pr

Computed at

2025-04-15 21:30:16

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: agm014976589).

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 agm014976589
data_agm014976589
_cell_length_a     15.33080
_cell_length_b     15.33080
_cell_length_c     15.33080
_cell_angle_alpha  14.07185
_cell_angle_beta   14.07185
_cell_angle_gamma  14.07185
_cell_volume       185.39982
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.59742 0.59742 0.59742 1.00000
  Pr2 Pr 0.40258 0.40258 0.40258 1.00000
  Sm1 Sm 0.19876 0.19876 0.19876 1.00000
  Sm2 Sm 0.80124 0.80124 0.80124 1.00000
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