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Pr3MgOs

Alexandria ALEX

Alex-ID: agm005802595 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3MgOs
Alex-ID
agm005802595
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.22
ų
Cell a
6.2679
Å
Cell b
7.0520
Å
Cell c
7.3814
Å
α angle
90.00
°
β angle
110.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3MgOs
Pr
6.00 · 60.0%
Mg
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-54.5440
eV
Raw total energy
-54.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7677_spg11

Decomposition

Pr4MgOs PrMg3 PrOs2

Computed at

2023-07-04 17:03:36.653387

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: agm005802595).

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 agm005802595
data_agm005802595
_cell_length_a     6.26786
_cell_length_b     7.05201
_cell_length_c     7.38142
_cell_angle_alpha  90.00000
_cell_angle_beta   110.19148
_cell_angle_gamma  90.00000
_cell_volume       306.21541
_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 0.03877 0.49373 0.26784 1.00000
  Pr2 Pr 0.96123 0.50627 0.73216 1.00000
  Pr3 Pr 0.03877 0.00627 0.26784 1.00000
  Pr4 Pr 0.96123 0.99373 0.73216 1.00000
  Pr5 Pr 0.45518 0.75000 0.12283 1.00000
  Pr6 Pr 0.54482 0.25000 0.87717 1.00000
  Mg1 Mg 0.43469 0.75000 0.63546 1.00000
  Mg2 Mg 0.56531 0.25000 0.36454 1.00000
  Os1 Os 0.79759 0.75000 0.96554 1.00000
  Os2 Os 0.20241 0.25000 0.03446 1.00000
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