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PrIn4Co

Alexandria ALEX

Alex-ID: agm002265078 · Space group: Cmcm (#63)

Basic Information

Formula
PrIn4Co
Alex-ID
agm002265078
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.33
ų
Cell a
4.5114
Å
Cell b
7.1551
Å
Cell c
8.8248
Å
α angle
90.00
°
β angle
104.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrIn4Co
Pr
2.00 · 16.7%
Co
2.00 · 16.7%
In
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-49.1098
eV
Raw total energy
-49.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
5.3202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

PrIn3 Co In

Computed at

2018-10-31 07:44:23

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: agm002265078).

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 agm002265078
data_agm002265078
_cell_length_a     4.51139
_cell_length_b     7.15511
_cell_length_c     8.82476
_cell_angle_alpha  90.00000
_cell_angle_beta   104.86329
_cell_angle_gamma  90.00000
_cell_volume       275.32720
_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 0.11920 0.75000 0.23969 1.00000
  Pr2 Pr 0.88080 0.25000 0.76031 1.00000
  Co1 Co 0.22417 0.25000 0.44893 1.00000
  Co2 Co 0.77583 0.75000 0.55107 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.68921 0.04691 0.37913 1.00000
  In4 In 0.31079 0.95309 0.62087 1.00000
  In5 In 0.31079 0.54691 0.62087 1.00000
  In6 In 0.68921 0.45309 0.37913 1.00000
  In7 In 0.07513 0.25000 0.15094 1.00000
  In8 In 0.92487 0.75000 0.84906 1.00000
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