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PrMg2CuGe2

Alexandria ALEX

Alex-ID: agm004757331 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PrMg2CuGe2
Alex-ID
agm004757331
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.89
ų
Cell a
5.2285
Å
Cell b
5.2285
Å
Cell c
6.5223
Å
α angle
113.63
°
β angle
113.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg2CuGe2
Pr
1.00 · 16.7%
Mg
2.00 · 33.3%
Cu
1.00 · 16.7%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4716
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-21.3243
eV
Raw total energy
-21.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_192_spg139

Decomposition

PrMg(CuGe)2 MgCu2 Pr4Mg7Ge6 Mg2Ge

Computed at

2022-07-11 08:50:08.932510

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: agm004757331).

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 agm004757331
data_agm004757331
_cell_length_a     5.22851
_cell_length_b     5.22851
_cell_length_c     6.52232
_cell_angle_alpha  113.62926
_cell_angle_beta   113.62926
_cell_angle_gamma  90.00000
_cell_volume       146.89060
_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
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.79002 0.79002 0.58004 1.00000
  Ge2 Ge 0.20998 0.20998 0.41996 1.00000
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