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Ac4Pr5Sm2

Alexandria ALEX

Alex-ID: agm005648713 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Pr5Sm2
Alex-ID
agm005648713
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.17
ų
Cell a
12.3261
Å
Cell b
12.3261
Å
Cell c
10.0023
Å
α angle
107.54
°
β angle
107.54
°
γ angle
17.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr5Sm2
Ac
4.00 · 36.4%
Pr
5.00 · 45.5%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
0.1694
eV/atom
Corrected total energy
-47.9373
eV
Raw total energy
-47.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_922_spg12

Decomposition

PrSm4 Ac Pr

Computed at

2023-06-25 19:02:14.097422

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: agm005648713).

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 agm005648713
data_agm005648713
_cell_length_a     12.32611
_cell_length_b     12.32611
_cell_length_c     10.00231
_cell_angle_alpha  107.54446
_cell_angle_beta   107.54446
_cell_angle_gamma  17.62328
_cell_volume       438.16516
_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 0.61048 0.61048 0.41648 1.00000
  Ac2 Ac 0.04023 0.04023 0.69780 1.00000
  Ac3 Ac 0.38952 0.38952 0.58352 1.00000
  Ac4 Ac 0.95977 0.95977 0.30220 1.00000
  Pr1 Pr 0.20910 0.20910 0.84403 1.00000
  Pr2 Pr 0.79090 0.79090 0.15597 1.00000
  Pr3 Pr 0.13025 0.13025 0.07393 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.86975 0.86975 0.92607 1.00000
  Sm1 Sm 0.76624 0.76624 0.63957 1.00000
  Sm2 Sm 0.23376 0.23376 0.36043 1.00000
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