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Ac4PrIn2

Alexandria ALEX

Alex-ID: agm003449297 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac4PrIn2
Alex-ID
agm003449297
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.52
ų
Cell a
6.2926
Å
Cell b
6.2926
Å
Cell c
8.4730
Å
α angle
111.80
°
β angle
111.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PrIn2
Ac
4.00 · 57.1%
Pr
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4522
eV/atom
Formation energy
0.1772
eV/atom
Corrected total energy
-25.5169
eV
Raw total energy
-25.5169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9692
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

Pr3In Ac4PrIn3 Ac

Computed at

2022-02-17 18:40:23.995709

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: agm003449297).

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 agm003449297
data_agm003449297
_cell_length_a     6.29261
_cell_length_b     6.29261
_cell_length_c     8.47303
_cell_angle_alpha  111.79778
_cell_angle_beta   111.79778
_cell_angle_gamma  90.00000
_cell_volume       285.52089
_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 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.25000 0.75000 0.50000 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.61990 0.61990 0.23981 1.00000
  In2 In 0.38010 0.38010 0.76019 1.00000
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