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PmMg11Ir

Alexandria ALEX

Alex-ID: agm005703705 · Space group: C2/m (#12)

Basic Information

Formula
PmMg11Ir
Alex-ID
agm005703705
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.59
ų
Cell a
5.6492
Å
Cell b
7.6683
Å
Cell c
7.7024
Å
α angle
82.41
°
β angle
68.49
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMg11Ir
Pm
1.00 · 7.7%
Mg
11.00 · 84.6%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-32.8170
eV
Raw total energy
-32.8170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
6.5302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Mg29Ir4 PmMg12 PmMg3

Computed at

2023-06-29 15:03:25.913781

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: agm005703705).

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 agm005703705
data_agm005703705
_cell_length_a     5.64917
_cell_length_b     7.66826
_cell_length_c     7.70239
_cell_angle_alpha  82.41100
_cell_angle_beta   68.48683
_cell_angle_gamma  68.89164
_cell_volume       289.58818
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.30269 0.22162 0.20314 1.00000
  Mg2 Mg 0.69731 0.77838 0.79686 1.00000
  Mg3 Mg 0.49417 0.77838 0.20314 1.00000
  Mg4 Mg 0.50583 0.22162 0.79686 1.00000
  Mg5 Mg 0.36505 0.63716 0.66922 1.00000
  Mg6 Mg 0.63495 0.36284 0.33078 1.00000
  Mg7 Mg 0.96573 0.36284 0.66922 1.00000
  Mg8 Mg 0.03427 0.63716 0.33078 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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