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LiPr2MgIr2

Alexandria ALEX

Alex-ID: agm059379293 · Space group: Ibam (#72)

Basic Information

Formula
LiPr2MgIr2
Alex-ID
agm059379293
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
260.50
ų
Cell a
8.6895
Å
Cell b
8.6895
Å
Cell c
5.8220
Å
α angle
70.43
°
β angle
109.57
°
γ angle
140.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2MgIr2
Li
2.00 · 16.7%
Pr
4.00 · 33.3%
Mg
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-67.5714
eV
Raw total energy
-67.5714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.8397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

LiPrIr PrMgIr

Computed at

2025-03-29 13:20:21

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: agm059379293).

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 agm059379293
data_agm059379293
_cell_length_a     8.68945
_cell_length_b     8.68945
_cell_length_c     5.82200
_cell_angle_alpha  70.42775
_cell_angle_beta   109.57225
_cell_angle_gamma  140.64900
_cell_volume       260.49982
_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
  Li1 Li 0.74989 0.74989 0.00000 1.00000
  Li2 Li 0.25011 0.25011 0.00000 1.00000
  Pr1 Pr 0.82804 0.17196 0.58817 1.00000
  Pr2 Pr 0.17196 0.82804 0.41183 1.00000
  Pr3 Pr 0.67192 0.32808 0.93214 1.00000
  Pr4 Pr 0.32808 0.67192 0.06786 1.00000
  Mg1 Mg 0.75002 0.75002 0.50000 1.00000
  Mg2 Mg 0.24998 0.24998 0.50000 1.00000
  Ir1 Ir 0.87428 0.12572 0.13495 1.00000
  Ir2 Ir 0.37436 0.62564 0.61368 1.00000
  Ir3 Ir 0.62564 0.37436 0.38632 1.00000
  Ir4 Ir 0.12572 0.87428 0.86505 1.00000
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