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Pr3(MgZn2)2

Alexandria ALEX

Alex-ID: agm003339720 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3(MgZn2)2
Alex-ID
agm003339720
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
210.26
ų
Cell a
5.0614
Å
Cell b
5.0621
Å
Cell c
9.4758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MgZn2)2
Pr
3.00 · 33.3%
Mg
2.00 · 22.2%
Zn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-24.9996
eV
Raw total energy
-24.9996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Pr3MgZn2 PrMgZn2

Computed at

2022-01-29 20:46:56.218431

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: agm003339720).

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 agm003339720
data_agm003339720
_cell_length_a     5.06142
_cell_length_b     5.06210
_cell_length_c     9.47581
_cell_angle_alpha  90.00409
_cell_angle_beta   89.99923
_cell_angle_gamma  119.99680
_cell_volume       210.26340
_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 0.33335 0.66670 0.59943 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66665 0.33330 0.40057 1.00000
  Mg1 Mg 0.33335 0.66669 0.21834 1.00000
  Mg2 Mg 0.66665 0.33331 0.78166 1.00000
  Zn1 Zn 0.66678 0.33353 0.08577 1.00000
  Zn2 Zn 0.00008 0.00014 0.66102 1.00000
  Zn3 Zn 0.99992 0.99986 0.33898 1.00000
  Zn4 Zn 0.33322 0.66647 0.91423 1.00000
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