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Pr3(CrIn)4

Alexandria ALEX

Alex-ID: agm009963124 · Space group: Immm (#71)

Basic Information

Formula
Pr3(CrIn)4
Alex-ID
agm009963124
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.63
ų
Cell a
15.3311
Å
Cell b
15.3311
Å
Cell c
15.3311
Å
α angle
165.74
°
β angle
161.84
°
γ angle
23.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(CrIn)4
Pr
3.00 · 27.3%
Cr
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4923
eV/atom
Formation energy
0.1804
eV/atom
Corrected total energy
-61.9397
eV
Raw total energy
-61.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.2401
Total magnetisation
16.1503
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Pr3In5 Cr PrIn

Computed at

2024-07-01 23:14:38.822583

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: agm009963124).

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 agm009963124
data_agm009963124
_cell_length_a     15.33111
_cell_length_b     15.33111
_cell_length_c     15.33111
_cell_angle_alpha  165.74145
_cell_angle_beta   161.83524
_cell_angle_gamma  23.16757
_cell_volume       276.63156
_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
  Pr1 Pr 0.14504 0.64504 0.50000 1.00000
  Pr2 Pr 0.85496 0.35496 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.04794 0.04794 0.00000 1.00000
  Cr2 Cr 0.95206 0.95206 0.00000 1.00000
  Cr3 Cr 0.31228 0.81228 0.50000 1.00000
  Cr4 Cr 0.68772 0.18772 0.50000 1.00000
  In1 In 0.59555 0.09555 0.50000 1.00000
  In2 In 0.75923 0.75923 0.00000 1.00000
  In3 In 0.24077 0.24077 0.00000 1.00000
  In4 In 0.40445 0.90445 0.50000 1.00000
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