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Pr6Mg2C

Alexandria ALEX

Alex-ID: agm005779516 · Space group: Fm-3m (#225)

Basic Information

Formula
Pr6Mg2C
Alex-ID
agm005779516
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
556.56
ų
Cell a
7.3331
Å
Cell b
7.3329
Å
Cell c
10.3503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Mg2C
Pr
12.00 · 66.7%
Mg
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-82.8471
eV
Raw total energy
-82.8471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
24.0416
Total magnetisation
3.0333
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

PrMg Pr PrC

Computed at

2023-07-06 15:09:12.459144

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: agm005779516).

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 agm005779516
data_agm005779516
_cell_length_a     7.33308
_cell_length_b     7.33288
_cell_length_c     10.35029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00372
_cell_angle_gamma  90.00000
_cell_volume       556.56207
_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 0.99893 0.00018 0.25699 1.00000
  Pr2 Pr 0.75780 0.75773 0.50052 1.00000
  Pr3 Pr 0.74223 0.74225 0.99948 1.00000
  Pr4 Pr 0.75777 0.24225 0.50052 1.00000
  Pr5 Pr 0.74220 0.25773 0.99948 1.00000
  Pr6 Pr 0.50107 0.50018 0.24301 1.00000
  Pr7 Pr 0.00107 0.99982 0.74301 1.00000
  Pr8 Pr 0.24220 0.24227 0.49948 1.00000
  Pr9 Pr 0.25777 0.25775 0.00052 1.00000
  Pr10 Pr 0.24223 0.75775 0.49948 1.00000
  Pr11 Pr 0.25780 0.74227 0.00052 1.00000
  Pr12 Pr 0.49893 0.49982 0.75699 1.00000
  Mg1 Mg 0.00003 0.49975 0.75009 1.00000
  Mg2 Mg 0.49997 0.99975 0.74991 1.00000
  Mg3 Mg 0.50003 0.00025 0.25009 1.00000
  Mg4 Mg 0.99997 0.50025 0.24991 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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