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Ac3Pr3Sn4

Alexandria ALEX

Alex-ID: agm005686509 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ac3Pr3Sn4
Alex-ID
agm005686509
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
343.66
ų
Cell a
4.5040
Å
Cell b
8.7363
Å
Cell c
8.7363
Å
α angle
88.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr3Sn4
Ac
3.00 · 30.0%
Pr
3.00 · 30.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.6365
eV/atom
Corrected total energy
-49.0531
eV
Raw total energy
-49.0531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.3421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ac2Pr3Sn4 Ac

Computed at

2023-06-29 09:24:19.834259

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: agm005686509).

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 agm005686509
data_agm005686509
_cell_length_a     4.50399
_cell_length_b     8.73630
_cell_length_c     8.73630
_cell_angle_alpha  88.60443
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.65554
_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 0.49853 0.00067 1.00000
  Ac2 Ac 0.00000 0.99933 0.50147 1.00000
  Ac3 Ac 0.50000 0.16917 0.83083 1.00000
  Pr1 Pr 0.50000 0.82979 0.17021 1.00000
  Pr2 Pr 0.50000 0.33225 0.32950 1.00000
  Pr3 Pr 0.50000 0.67050 0.66775 1.00000
  Sn1 Sn 0.00000 0.62736 0.37264 1.00000
  Sn2 Sn 0.00000 0.38336 0.61664 1.00000
  Sn3 Sn 0.00000 0.86419 0.87448 1.00000
  Sn4 Sn 0.00000 0.12552 0.13581 1.00000
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