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Pa2Co3B12Ir

Alexandria ALEX

Alex-ID: agm004499573 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Co3B12Ir
Alex-ID
agm004499573
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.08
ų
Cell a
7.9313
Å
Cell b
7.9313
Å
Cell c
7.9313
Å
α angle
41.39
°
β angle
41.39
°
γ angle
41.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co3B12Ir
Pa
2.00 · 11.1%
Co
3.00 · 16.7%
B
12.00 · 66.7%
Ir
1.00 · 5.6%

Energy & Stability

Energy above hull
0.5000
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-129.5683
eV
Raw total energy
-129.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9500
Total magnetisation
2.7423
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

Pa2CoB10 Pa2(B2Ir3)3 CoB BIr

Computed at

2022-06-18 20:26:45.623508

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: agm004499573).

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 agm004499573
data_agm004499573
_cell_length_a     7.93135
_cell_length_b     7.93135
_cell_length_c     7.93135
_cell_angle_alpha  41.39247
_cell_angle_beta   41.39247
_cell_angle_gamma  41.39247
_cell_volume       197.07956
_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 0.63322 0.63322 0.63322 1.00000
  Pa2 Pa 0.36678 0.36678 0.36678 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  B1 B 0.34351 0.34351 0.02555 1.00000
  B2 B 0.92774 0.92774 0.35758 1.00000
  B3 B 0.35758 0.92774 0.92774 1.00000
  B4 B 0.02555 0.34351 0.34351 1.00000
  B5 B 0.92774 0.35758 0.92774 1.00000
  B6 B 0.34351 0.02555 0.34351 1.00000
  B7 B 0.65649 0.65649 0.97445 1.00000
  B8 B 0.07226 0.07226 0.64242 1.00000
  B9 B 0.64242 0.07226 0.07226 1.00000
  B10 B 0.97445 0.65649 0.65649 1.00000
  B11 B 0.07226 0.64242 0.07226 1.00000
  B12 B 0.65649 0.97445 0.65649 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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