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Pr5Mg2In5

Alexandria ALEX

Alex-ID: agm003374635 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Mg2In5
Alex-ID
agm003374635
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.66
ų
Cell a
5.3385
Å
Cell b
5.7507
Å
Cell c
14.7509
Å
α angle
116.22
°
β angle
90.00
°
γ angle
117.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Mg2In5
Pr
5.00 · 41.7%
Mg
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.2796
eV/atom
Corrected total energy
-44.3128
eV
Raw total energy
-44.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
9.1245
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C5_75_spg12

Decomposition

PrMgIn PrIn

Computed at

2022-02-08 19:34:22.990345

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: agm003374635).

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 agm003374635
data_agm003374635
_cell_length_a     5.33852
_cell_length_b     5.75071
_cell_length_c     14.75094
_cell_angle_alpha  116.21901
_cell_angle_beta   90.00000
_cell_angle_gamma  117.65597
_cell_volume       347.65868
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.66099 0.32198 0.00349 1.00000
  Pr3 Pr 0.74520 0.49041 0.31095 1.00000
  Pr4 Pr 0.25480 0.50959 0.68905 1.00000
  Pr5 Pr 0.33901 0.67802 0.99651 1.00000
  Mg1 Mg 0.99480 0.98960 0.79885 1.00000
  Mg2 Mg 0.00520 0.01040 0.20115 1.00000
  In1 In 0.13848 0.27697 0.43130 1.00000
  In2 In 0.65723 0.31446 0.78246 1.00000
  In3 In 0.34277 0.68554 0.21754 1.00000
  In4 In 0.86152 0.72303 0.56870 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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