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PrMg2(GeIr)2

Alexandria ALEX

Alex-ID: agm023908197 · Space group: R-3m (#166)

Basic Information

Formula
PrMg2(GeIr)2
Alex-ID
agm023908197
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.84
ų
Cell a
8.8897
Å
Cell b
8.8897
Å
Cell c
8.8897
Å
α angle
28.12
°
β angle
28.12
°
γ angle
28.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg2(GeIr)2
Pr
1.00 · 14.3%
Mg
2.00 · 28.6%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.6043
eV/atom
Corrected total energy
-39.1598
eV
Raw total energy
-39.1598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Pr3(GeIr)4 Mg3Ir Pr2MgGe2 Mg2GeIr

Computed at

2025-04-18 12:26:39

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: agm023908197).

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 agm023908197
data_agm023908197
_cell_length_a     8.88972
_cell_length_b     8.88972
_cell_length_c     8.88972
_cell_angle_alpha  28.11703
_cell_angle_beta   28.11703
_cell_angle_gamma  28.11703
_cell_volume       137.83556
_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 0.86313 0.86313 0.86313 1.00000
  Mg2 Mg 0.13687 0.13687 0.13687 1.00000
  Ge1 Ge 0.41227 0.41227 0.41227 1.00000
  Ge2 Ge 0.58773 0.58773 0.58773 1.00000
  Ir1 Ir 0.24749 0.24749 0.24749 1.00000
  Ir2 Ir 0.75251 0.75251 0.75251 1.00000
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