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Pr6MgCo2

Alexandria ALEX

Alex-ID: agm005705492 · Space group: Immm (#71)

Basic Information

Formula
Pr6MgCo2
Alex-ID
agm005705492
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
512.96
ų
Cell a
8.7407
Å
Cell b
8.7407
Å
Cell c
8.7407
Å
α angle
107.10
°
β angle
109.02
°
γ angle
112.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6MgCo2
Pr
12.00 · 66.7%
Mg
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.0482
eV/atom
Corrected total energy
-89.9599
eV
Raw total energy
-89.9599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.8391
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Pr23Mg4Co7 PrCo

Computed at

2023-07-08 17:10:45.268716

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: agm005705492).

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 agm005705492
data_agm005705492
_cell_length_a     8.74068
_cell_length_b     8.74068
_cell_length_c     8.74068
_cell_angle_alpha  107.10314
_cell_angle_beta   109.01906
_cell_angle_gamma  112.33521
_cell_volume       512.95535
_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 0.53210 0.71458 0.81751 1.00000
  Pr2 Pr 0.46790 0.28542 0.18249 1.00000
  Pr3 Pr 0.10293 0.28542 0.81751 1.00000
  Pr4 Pr 0.89707 0.71458 0.18249 1.00000
  Pr5 Pr 0.79607 0.76637 0.56243 1.00000
  Pr6 Pr 0.20393 0.23363 0.43757 1.00000
  Pr7 Pr 0.20393 0.76637 0.97030 1.00000
  Pr8 Pr 0.79607 0.23363 0.02970 1.00000
  Pr9 Pr 0.68458 0.36447 0.67989 1.00000
  Pr10 Pr 0.31542 0.63553 0.32011 1.00000
  Pr11 Pr 0.31542 0.99532 0.67989 1.00000
  Pr12 Pr 0.68458 0.00468 0.32011 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.38913 0.88913 1.00000
  Co2 Co 0.50000 0.61087 0.11087 1.00000
  Co3 Co 0.67542 1.00000 0.67542 1.00000
  Co4 Co 0.32458 0.00000 0.32458 1.00000
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