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Cr3Co2P3Ir

Alexandria ALEX

Alex-ID: agm032820134 · Space group: Amm2 (#38)

Basic Information

Formula
Cr3Co2P3Ir
Alex-ID
agm032820134
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
107.85
ų
Cell a
5.8627
Å
Cell b
5.8627
Å
Cell c
3.5675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Co2P3Ir
Cr
3.00 · 33.3%
Co
2.00 · 22.2%
P
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.4714
eV/atom
Corrected total energy
-72.4510
eV
Raw total energy
-72.4510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.5048
Total magnetisation
5.6845
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Cr5P4 CrIr P2Ir CrCoP

Computed at

2024-11-30 12:26:50.052347

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: agm032820134).

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 agm032820134
data_agm032820134
_cell_length_a     5.86270
_cell_length_b     5.86270
_cell_length_c     3.56755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.41431
_cell_volume       107.84881
_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
  Cr1 Cr 0.39920 0.39920 0.50000 1.00000
  Cr2 Cr 0.01531 0.59343 0.50000 1.00000
  Cr3 Cr 0.59343 0.01531 0.50000 1.00000
  Co1 Co 0.99692 0.25741 0.00000 1.00000
  Co2 Co 0.25741 0.99692 0.00000 1.00000
  P1 P 0.01695 0.01695 0.50000 1.00000
  P2 P 0.31799 0.65800 0.00000 1.00000
  P3 P 0.65800 0.31799 0.00000 1.00000
  Ir1 Ir 0.74490 0.74490 0.00000 1.00000
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