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Pr6MgIn5

Alexandria ALEX

Alex-ID: agm006113595 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6MgIn5
Alex-ID
agm006113595
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
357.57
ų
Cell a
5.5287
Å
Cell b
7.7856
Å
Cell c
8.7549
Å
α angle
90.00
°
β angle
71.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6MgIn5
Pr
6.00 · 50.0%
Mg
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4248
eV/atom
Corrected total energy
-49.2441
eV
Raw total energy
-49.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pr3MgIn2 PrIn

Computed at

2023-09-01 00:37:09.640443

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: agm006113595).

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 agm006113595
data_agm006113595
_cell_length_a     5.52872
_cell_length_b     7.78557
_cell_length_c     8.75489
_cell_angle_alpha  89.99990
_cell_angle_beta   71.59392
_cell_angle_gamma  89.99968
_cell_volume       357.56887
_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 0.83169 0.75160 0.33659 1.00000
  Pr2 Pr 0.83172 0.24840 0.33659 1.00000
  Pr3 Pr 0.49997 0.25287 0.00000 1.00000
  Pr4 Pr 0.50003 0.74713 1.00000 1.00000
  Pr5 Pr 0.16828 0.75160 0.66341 1.00000
  Pr6 Pr 0.16831 0.24840 0.66341 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66640 0.50000 0.66720 1.00000
  In2 In 0.33938 1.00000 0.32124 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66062 0.00000 0.67876 1.00000
  In5 In 0.33360 0.50000 0.33280 1.00000
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