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Ac2Pr3Sn4

Alexandria ALEX

Alex-ID: agm005681964 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Pr3Sn4
Alex-ID
agm005681964
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
606.84
ų
Cell a
8.4519
Å
Cell b
8.6987
Å
Cell c
8.7475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Sn4
Ac
4.00 · 22.2%
Pr
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7692
eV/atom
Corrected total energy
-91.0063
eV
Raw total energy
-91.0063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6922
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Pr3Sn4

Computed at

2023-06-28 23:29:33.667138

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: agm005681964).

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 agm005681964
data_agm005681964
_cell_length_a     8.45186
_cell_length_b     8.69875
_cell_length_c     8.74752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.33802
_cell_volume       606.83861
_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 0.56865 0.19364 0.32294 1.00000
  Ac2 Ac 0.93135 0.80636 0.82294 1.00000
  Ac3 Ac 0.43135 0.80636 0.67706 1.00000
  Ac4 Ac 0.06865 0.19364 0.17706 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.74800 0.24770 0.82805 1.00000
  Pr4 Pr 0.75200 0.75230 0.32805 1.00000
  Pr5 Pr 0.25200 0.75230 0.17195 1.00000
  Pr6 Pr 0.24800 0.24770 0.67195 1.00000
  Sn1 Sn 0.85433 0.08184 0.53815 1.00000
  Sn2 Sn 0.64567 0.91816 0.03815 1.00000
  Sn3 Sn 0.14567 0.91816 0.46185 1.00000
  Sn4 Sn 0.35433 0.08184 0.96185 1.00000
  Sn5 Sn 0.86636 0.49214 0.13099 1.00000
  Sn6 Sn 0.63364 0.50786 0.63099 1.00000
  Sn7 Sn 0.13364 0.50786 0.86901 1.00000
  Sn8 Sn 0.36636 0.49214 0.36901 1.00000
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