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Pr(MgGe)2

Alexandria ALEX

Alex-ID: agm005963864 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr(MgGe)2
Alex-ID
agm005963864
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.26
ų
Cell a
4.3298
Å
Cell b
4.3298
Å
Cell c
6.6768
Å
α angle
71.09
°
β angle
71.09
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(MgGe)2
Pr
1.00 · 20.0%
Mg
2.00 · 40.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-19.8221
eV
Raw total energy
-19.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Pr4Mg5Ge6 Pr4Ge7 Mg2Ge

Computed at

2023-08-03 21:45:23.294646

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: agm005963864).

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 agm005963864
data_agm005963864
_cell_length_a     4.32983
_cell_length_b     4.32983
_cell_length_c     6.67685
_cell_angle_alpha  71.08986
_cell_angle_beta   71.08986
_cell_angle_gamma  89.96697
_cell_volume       111.26109
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.24991 0.75009 0.50000 1.00000
  Mg2 Mg 0.75009 0.24991 0.50000 1.00000
  Ge1 Ge 0.60759 0.60759 0.78602 1.00000
  Ge2 Ge 0.39241 0.39241 0.21398 1.00000
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