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Pr2Mg5Zn12

Alexandria ALEX

Alex-ID: agm005679719 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Mg5Zn12
Alex-ID
agm005679719
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
349.88
ų
Cell a
7.1066
Å
Cell b
7.1066
Å
Cell c
7.1066
Å
α angle
82.24
°
β angle
82.24
°
γ angle
82.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mg5Zn12
Pr
2.00 · 10.5%
Mg
5.00 · 26.3%
Zn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-36.7386
eV
Raw total energy
-36.7386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Pr(MgZn)6 PrMgZn4 Mg4Zn7

Computed at

2023-06-25 23:13:30.841066

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: agm005679719).

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 agm005679719
data_agm005679719
_cell_length_a     7.10664
_cell_length_b     7.10664
_cell_length_c     7.10664
_cell_angle_alpha  82.24432
_cell_angle_beta   82.24431
_cell_angle_gamma  82.24432
_cell_volume       349.87927
_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 0.65835 0.65835 0.65835 1.00000
  Pr2 Pr 0.34165 0.34165 0.34165 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.89978 0.89978 0.89978 1.00000
  Mg5 Mg 0.10022 0.10022 0.10022 1.00000
  Zn1 Zn 0.29337 0.70663 0.00000 1.00000
  Zn2 Zn 0.70663 0.00000 0.29337 1.00000
  Zn3 Zn 1.00000 0.29337 0.70663 1.00000
  Zn4 Zn 0.70663 0.29337 1.00000 1.00000
  Zn5 Zn 0.29337 1.00000 0.70663 1.00000
  Zn6 Zn 0.00000 0.70663 0.29337 1.00000
  Zn7 Zn 0.35663 0.35663 0.83389 1.00000
  Zn8 Zn 0.35663 0.83389 0.35663 1.00000
  Zn9 Zn 0.83389 0.35663 0.35663 1.00000
  Zn10 Zn 0.64337 0.16611 0.64337 1.00000
  Zn11 Zn 0.64337 0.64337 0.16611 1.00000
  Zn12 Zn 0.16611 0.64337 0.64337 1.00000
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