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Pm4CoIr

Alexandria ALEX

Alex-ID: agm005808781 · Space group: C2/c (#15)

Basic Information

Formula
Pm4CoIr
Alex-ID
agm005808781
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.06
ų
Cell a
6.4360
Å
Cell b
7.3619
Å
Cell c
8.1257
Å
α angle
112.81
°
β angle
108.75
°
γ angle
99.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CoIr
Pm
8.00 · 66.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.3061
eV/atom
Corrected total energy
-73.6473
eV
Raw total energy
-73.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.1434
Total magnetisation
0.0218
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Pm5Co2 Pm5Ir2 PmCo

Computed at

2023-07-28 02:10:48.857886

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: agm005808781).

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 agm005808781
data_agm005808781
_cell_length_a     6.43601
_cell_length_b     7.36194
_cell_length_c     8.12574
_cell_angle_alpha  112.81380
_cell_angle_beta   108.74598
_cell_angle_gamma  99.48540
_cell_volume       317.05505
_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 0.00909 0.23356 0.88049 1.00000
  Pm2 Pm 0.78911 0.68429 0.63706 1.00000
  Pm3 Pm 0.37140 0.64693 0.88049 1.00000
  Pm4 Pm 0.34795 0.95277 0.63706 1.00000
  Pm5 Pm 0.65205 0.04723 0.36294 1.00000
  Pm6 Pm 0.62860 0.35307 0.11951 1.00000
  Pm7 Pm 0.21089 0.31571 0.36294 1.00000
  Pm8 Pm 0.99091 0.76644 0.11951 1.00000
  Co1 Co 0.25702 0.00702 0.01404 1.00000
  Co2 Co 0.74298 0.99298 0.98596 1.00000
  Ir1 Ir 0.38765 0.63765 0.27530 1.00000
  Ir2 Ir 0.61235 0.36235 0.72470 1.00000
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