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Ba4PrIn2

Alexandria ALEX

Alex-ID: agm096593752 · Space group: Pm (#6)

Basic Information

Formula
Ba4PrIn2
Alex-ID
agm096593752
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
309.23
ų
Cell a
5.6565
Å
Cell b
5.9715
Å
Cell c
9.1571
Å
α angle
91.28
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PrIn2
Ba
4.00 · 57.1%
Pr
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.1346
eV/atom
Corrected total energy
-18.9563
eV
Raw total energy
-18.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.0243
Total magnetisation
0.2733
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Pr3In PrIn Ba3In

Computed at

2025-04-10 20:20:27

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: agm096593752).

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 agm096593752
data_agm096593752
_cell_length_a     5.65649
_cell_length_b     5.97149
_cell_length_c     9.15709
_cell_angle_alpha  91.27751
_cell_angle_beta   89.99515
_cell_angle_gamma  90.02272
_cell_volume       309.22829
_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 0.85729 0.49758 0.72451 1.00000
  Ba2 Ba 0.85678 0.00666 0.41058 1.00000
  Ba3 Ba 0.35697 0.99090 0.70821 1.00000
  Ba4 Ba 0.85776 0.51273 0.15392 1.00000
  Pr1 Pr 0.35708 0.03426 0.13097 1.00000
  In1 In 0.85689 0.00776 0.94994 1.00000
  In2 In 0.35723 0.45010 0.42186 1.00000
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