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Pr6Mg2O

Alexandria ALEX

Alex-ID: agm005809501 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr6Mg2O
Alex-ID
agm005809501
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
270.81
ų
Cell a
7.2618
Å
Cell b
7.2618
Å
Cell c
7.2625
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Mg2O
Pr
6.00 · 66.7%
Mg
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.6553
eV/atom
Corrected total energy
-42.7488
eV
Raw total energy
-42.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5804
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Pr3MgO PrMg Pr

Computed at

2023-07-09 03:03:22.155325

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: agm005809501).

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 agm005809501
data_agm005809501
_cell_length_a     7.26182
_cell_length_b     7.26182
_cell_length_c     7.26249
_cell_angle_alpha  59.99760
_cell_angle_beta   59.99760
_cell_angle_gamma  60.00512
_cell_volume       270.80895
_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 0.25464 0.25464 0.74471 1.00000
  Pr2 Pr 0.25502 0.74553 0.25445 1.00000
  Pr3 Pr 0.74498 0.25447 0.74555 1.00000
  Pr4 Pr 0.74553 0.25502 0.25445 1.00000
  Pr5 Pr 0.25447 0.74498 0.74555 1.00000
  Pr6 Pr 0.74536 0.74536 0.25529 1.00000
  Mg1 Mg 0.25000 0.25000 0.24978 1.00000
  Mg2 Mg 0.75000 0.75000 0.75022 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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