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Ac2(PrSm)5

Alexandria ALEX

Alex-ID: agm005653222 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(PrSm)5
Alex-ID
agm005653222
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.64
ų
Cell a
5.2535
Å
Cell b
8.3445
Å
Cell c
11.1757
Å
α angle
72.75
°
β angle
76.41
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(PrSm)5
Ac
2.00 · 16.7%
Pr
5.00 · 41.7%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-55.3941
eV
Raw total energy
-55.3941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
20.0315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrSm4 Ac Pr

Computed at

2023-06-19 05:57:18.137336

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: agm005653222).

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 agm005653222
data_agm005653222
_cell_length_a     5.25351
_cell_length_b     8.34454
_cell_length_c     11.17567
_cell_angle_alpha  72.75265
_cell_angle_beta   76.40588
_cell_angle_gamma  71.65204
_cell_volume       438.64364
_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 0.91729 0.41534 0.75009 1.00000
  Ac2 Ac 0.08271 0.58466 0.24991 1.00000
  Pr1 Pr 0.83186 0.83583 0.50044 1.00000
  Pr2 Pr 0.24597 0.75545 0.75261 1.00000
  Pr3 Pr 0.75403 0.24455 0.24739 1.00000
  Pr4 Pr 0.16814 0.16417 0.49956 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33386 0.33077 0.00151 1.00000
  Sm3 Sm 0.41442 0.92132 0.24984 1.00000
  Sm4 Sm 0.58558 0.07868 0.75016 1.00000
  Sm5 Sm 0.66614 0.66923 0.99849 1.00000
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