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Ac5(Pr2Sm)2

Alexandria ALEX

Alex-ID: agm005648697 · Space group: P2/m (#10)

Basic Information

Formula
Ac5(Pr2Sm)2
Alex-ID
agm005648697
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
444.13
ų
Cell a
3.7233
Å
Cell b
12.6689
Å
Cell c
16.0436
Å
α angle
144.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(Pr2Sm)2
Ac
5.00 · 45.5%
Pr
4.00 · 36.4%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
0.1453
eV/atom
Corrected total energy
-47.5267
eV
Raw total energy
-47.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_896_spg10

Decomposition

PrSm4 Ac Pr

Computed at

2023-06-22 11:42:36.174722

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: agm005648697).

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 agm005648697
data_agm005648697
_cell_length_a     3.72326
_cell_length_b     12.66888
_cell_length_c     16.04363
_cell_angle_alpha  144.06411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.13328
_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 0.59990 0.28285 1.00000
  Ac2 Ac 0.00000 0.22435 0.19747 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.77565 0.80253 1.00000
  Ac5 Ac 0.00000 0.40010 0.71715 1.00000
  Pr1 Pr 0.50000 0.68253 0.53779 1.00000
  Pr2 Pr 0.50000 0.15661 0.92401 1.00000
  Pr3 Pr 0.50000 0.31747 0.46221 1.00000
  Pr4 Pr 0.50000 0.84339 0.07599 1.00000
  Sm1 Sm 0.00000 0.03215 0.64930 1.00000
  Sm2 Sm 0.00000 0.96785 0.35070 1.00000
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