Navigation

HEAS Data Platform · Materials Science Database

Ac5(Pr6Sm)2

Alexandria ALEX

Alex-ID: agm005649955 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(Pr6Sm)2
Alex-ID
agm005649955
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
739.43
ų
Cell a
7.4449
Å
Cell b
9.1072
Å
Cell c
12.2353
Å
α angle
109.64
°
β angle
107.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(Pr6Sm)2
Ac
5.00 · 26.3%
Pr
12.00 · 63.2%
Sm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
0.1379
eV/atom
Corrected total energy
-84.7767
eV
Raw total energy
-84.7766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PrSm4 Ac Pr

Computed at

2023-06-26 04:19:55.434809

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: agm005649955).

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 agm005649955
data_agm005649955
_cell_length_a     7.44486
_cell_length_b     9.10725
_cell_length_c     12.23534
_cell_angle_alpha  109.64073
_cell_angle_beta   107.71220
_cell_angle_gamma  90.00000
_cell_volume       739.42869
_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 0.75449 0.51420 0.50899 1.00000
  Ac2 Ac 0.65192 0.08946 0.30385 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.34808 0.91054 0.69615 1.00000
  Ac5 Ac 0.24551 0.48580 0.49101 1.00000
  Pr1 Pr 0.85927 0.94777 0.71854 1.00000
  Pr2 Pr 0.45197 0.78964 0.39787 1.00000
  Pr3 Pr 0.94590 0.78964 0.39787 1.00000
  Pr4 Pr 0.36671 0.37713 0.21079 1.00000
  Pr5 Pr 0.84408 0.37713 0.21079 1.00000
  Pr6 Pr 0.54682 0.69229 0.09364 1.00000
  Pr7 Pr 0.45318 0.30771 0.90636 1.00000
  Pr8 Pr 0.63329 0.62287 0.78921 1.00000
  Pr9 Pr 0.15592 0.62287 0.78921 1.00000
  Pr10 Pr 0.54803 0.21036 0.60213 1.00000
  Pr11 Pr 0.05410 0.21036 0.60213 1.00000
  Pr12 Pr 0.14073 0.05223 0.28146 1.00000
  Sm1 Sm 0.74244 1.00000 1.00000 1.00000
  Sm2 Sm 0.25756 0.00000 0.00000 1.00000
Get direct link