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MgPaGe2Ir5

Alexandria ALEX

Alex-ID: agm005168496 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgPaGe2Ir5
Alex-ID
agm005168496
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
155.87
ų
Cell a
4.1266
Å
Cell b
4.1266
Å
Cell c
9.1531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaGe2Ir5
Mg
1.00 · 11.1%
Pa
1.00 · 11.1%
Ge
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-69.4038
eV
Raw total energy
-69.4038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

MgGeIr Mg4Ge6Ir7 Ge5Ir4 PaIr3

Computed at

2023-01-16 05:09:09.048801

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: agm005168496).

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 agm005168496
data_agm005168496
_cell_length_a     4.12663
_cell_length_b     4.12663
_cell_length_c     9.15314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.86947
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13105 1.00000
  Ge2 Ge 0.50000 0.50000 0.86895 1.00000
  Ir1 Ir 0.00000 0.50000 0.27819 1.00000
  Ir2 Ir 0.50000 0.00000 0.27819 1.00000
  Ir3 Ir 0.00000 0.50000 0.72181 1.00000
  Ir4 Ir 0.50000 0.00000 0.72181 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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