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Ba2PrIn2

Alexandria ALEX

Alex-ID: agm034145886 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2PrIn2
Alex-ID
agm034145886
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.80
ų
Cell a
11.9970
Å
Cell b
11.9970
Å
Cell c
11.9970
Å
α angle
160.11
°
β angle
160.11
°
γ angle
28.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrIn2
Ba
2.00 · 40.0%
Pr
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-15.8928
eV
Raw total energy
-15.8928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5997
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

PrIn Ba2In

Computed at

2025-04-16 15:07:40

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: agm034145886).

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 agm034145886
data_agm034145886
_cell_length_a     11.99699
_cell_length_b     11.99699
_cell_length_c     11.99699
_cell_angle_alpha  160.10802
_cell_angle_beta   160.10802
_cell_angle_gamma  28.27653
_cell_volume       199.80343
_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
  Ba1 Ba 0.83192 0.83192 0.00000 1.00000
  Ba2 Ba 0.16808 0.16808 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57279 0.57279 0.00000 1.00000
  In2 In 0.42721 0.42721 0.00000 1.00000
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