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PrMgSi2Ir

Alexandria ALEX

Alex-ID: agm005018987 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PrMgSi2Ir
Alex-ID
agm005018987
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.00
ų
Cell a
4.1106
Å
Cell b
4.1106
Å
Cell c
6.1723
Å
α angle
109.45
°
β angle
109.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgSi2Ir
Pr
1.00 · 20.0%
Mg
1.00 · 20.0%
Si
2.00 · 40.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.7252
eV/atom
Corrected total energy
-29.7114
eV
Raw total energy
-29.7114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2807
eV
DOS at Fermi level
2.0703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PrSi2Ir Pr2MgSi2 Mg2SiIr

Computed at

2022-07-04 14:27:13.944036

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: agm005018987).

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 agm005018987
data_agm005018987
_cell_length_a     4.11058
_cell_length_b     4.11058
_cell_length_c     6.17225
_cell_angle_alpha  109.45028
_cell_angle_beta   109.45028
_cell_angle_gamma  90.00000
_cell_volume       92.00385
_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 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61130 0.61130 0.22260 1.00000
  Si2 Si 0.38870 0.38870 0.77740 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
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