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PrEu9Mg2

Alexandria ALEX

Alex-ID: agm102015333 · Space group: P6/mmm (#191)

Basic Information

Formula
PrEu9Mg2
Alex-ID
agm102015333
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
461.58
ų
Cell a
11.9523
Å
Cell b
11.9523
Å
Cell c
3.7296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEu9Mg2
Pr
1.00 · 8.3%
Eu
9.00 · 75.0%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-99.9902
eV
Raw total energy
-99.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.5202
Total magnetisation
68.2085
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

EuMg2 Eu PrMg

Computed at

2025-05-23 19:14:20

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: agm102015333).

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 agm102015333
data_agm102015333
_cell_length_a     11.95230
_cell_length_b     11.95230
_cell_length_c     3.72959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96581
_cell_volume       461.57657
_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 0.50000 0.50000 0.00000 1.00000
  Eu1 Eu 0.67788 0.32212 0.50000 1.00000
  Eu2 Eu 0.50000 0.00000 0.00000 1.00000
  Eu3 Eu 0.00000 0.00000 0.00000 1.00000
  Eu4 Eu 0.67824 0.85630 0.50000 1.00000
  Eu5 Eu 0.32212 0.67788 0.50000 1.00000
  Eu6 Eu 0.85630 0.67824 0.50000 1.00000
  Eu7 Eu 0.32176 0.14370 0.50000 1.00000
  Eu8 Eu 0.00000 0.50000 0.00000 1.00000
  Eu9 Eu 0.14370 0.32176 0.50000 1.00000
  Mg1 Mg 0.83335 0.16665 0.00000 1.00000
  Mg2 Mg 0.16665 0.83335 0.00000 1.00000
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