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Pr2Mg3In

Alexandria ALEX

Alex-ID: agm005686519 · Space group: Imm2 (#44)

Basic Information

Formula
Pr2Mg3In
Alex-ID
agm005686519
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
175.30
ų
Cell a
3.8226
Å
Cell b
4.9710
Å
Cell c
9.7435
Å
α angle
104.78
°
β angle
101.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mg3In
Pr
2.00 · 33.3%
Mg
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
-0.0882
eV/atom
Corrected total energy
-17.6503
eV
Raw total energy
-17.6503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2045_spg44

Decomposition

Pr6Mg5In PrMgIn PrMg3

Computed at

2023-08-22 14:43:53.735648

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: agm005686519).

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 agm005686519
data_agm005686519
_cell_length_a     3.82262
_cell_length_b     4.97096
_cell_length_c     9.74354
_cell_angle_alpha  104.77891
_cell_angle_beta   101.31261
_cell_angle_gamma  90.00000
_cell_volume       175.29978
_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 0.11876 0.11876 0.23752 1.00000
  Pr2 Pr 0.88023 0.38023 0.76046 1.00000
  Mg1 Mg 0.69420 0.69420 0.38841 1.00000
  Mg2 Mg 0.53827 0.53827 0.07654 1.00000
  Mg3 Mg 0.30676 0.80676 0.61353 1.00000
  In1 In 0.46177 0.96177 0.92355 1.00000
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