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Pa6Co5Ir

Alexandria ALEX

Alex-ID: agm006135486 · Space group: C2/m (#12)

Basic Information

Formula
Pa6Co5Ir
Alex-ID
agm006135486
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.09
ų
Cell a
6.4872
Å
Cell b
6.5604
Å
Cell c
6.5604
Å
α angle
116.53
°
β angle
99.16
°
γ angle
99.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Co5Ir
Pa
6.00 · 50.0%
Co
5.00 · 41.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.3713
eV/atom
Corrected total energy
-105.9282
eV
Raw total energy
-105.9282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
9.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PaCo PaIr

Computed at

2023-08-24 19:11:31.495697

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: agm006135486).

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 agm006135486
data_agm006135486
_cell_length_a     6.48725
_cell_length_b     6.56042
_cell_length_c     6.56042
_cell_angle_alpha  116.53393
_cell_angle_beta   99.15515
_cell_angle_gamma  99.15528
_cell_volume       238.09248
_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
  Pa1 Pa 0.74393 0.91437 0.56983 1.00000
  Pa2 Pa 0.25607 0.43017 0.08563 1.00000
  Pa3 Pa 0.25479 0.73902 0.73902 1.00000
  Pa4 Pa 0.74521 0.26098 0.26098 1.00000
  Pa5 Pa 0.74393 0.56983 0.91437 1.00000
  Pa6 Pa 0.25607 0.08563 0.43017 1.00000
  Co1 Co 0.50000 0.83682 0.16318 1.00000
  Co2 Co 1.00000 0.66686 0.33314 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.33314 0.66686 1.00000
  Co5 Co 0.50000 0.16318 0.83682 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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