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Pm4Mg5Ir2

Alexandria ALEX

Alex-ID: agm003367775 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Mg5Ir2
Alex-ID
agm003367775
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
294.45
ų
Cell a
3.7932
Å
Cell b
7.8946
Å
Cell c
9.8496
Å
α angle
93.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Mg5Ir2
Pm
4.00 · 36.4%
Mg
5.00 · 45.5%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.3255
eV/atom
Corrected total energy
-48.2780
eV
Raw total energy
-48.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
7.9132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

Pm4MgIr PmMg3 PmMgIr

Computed at

2022-02-05 08:43:25.762455

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: agm003367775).

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 agm003367775
data_agm003367775
_cell_length_a     3.79324
_cell_length_b     7.89459
_cell_length_c     9.84963
_cell_angle_alpha  93.36277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.45023
_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 0.50000 0.79067 0.55260 1.00000
  Pm2 Pm 0.50000 0.16944 0.84808 1.00000
  Pm3 Pm 0.50000 0.20933 0.44740 1.00000
  Pm4 Pm 0.50000 0.83056 0.15192 1.00000
  Mg1 Mg 0.00000 0.55465 0.32605 1.00000
  Mg2 Mg 0.00000 0.17938 0.15668 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.82062 0.84332 1.00000
  Mg5 Mg 0.00000 0.44535 0.67395 1.00000
  Ir1 Ir 0.00000 0.07358 0.64564 1.00000
  Ir2 Ir 0.00000 0.92642 0.35436 1.00000
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