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Ac6CoIr3

Alexandria ALEX

Alex-ID: agm005986972 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac6CoIr3
Alex-ID
agm005986972
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
645.74
ų
Cell a
4.3518
Å
Cell b
12.6741
Å
Cell c
12.5887
Å
α angle
111.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CoIr3
Ac
12.00 · 60.0%
Co
2.00 · 10.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.4225
eV/atom
Corrected total energy
-125.1657
eV
Raw total energy
-125.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
12.0459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

Ac2Ir Co

Computed at

2023-09-14 19:57:21

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: agm005986972).

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 agm005986972
data_agm005986972
_cell_length_a     4.35182
_cell_length_b     12.67406
_cell_length_c     12.58866
_cell_angle_alpha  111.56134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       645.74492
_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
  Ac1 Ac 0.75000 0.43965 0.60167 1.00000
  Ac2 Ac 0.25000 0.56035 0.39833 1.00000
  Ac3 Ac 0.75000 0.93310 0.09751 1.00000
  Ac4 Ac 0.25000 0.06690 0.90249 1.00000
  Ac5 Ac 0.75000 0.39859 0.06300 1.00000
  Ac6 Ac 0.25000 0.60141 0.93700 1.00000
  Ac7 Ac 0.75000 0.74348 0.26645 1.00000
  Ac8 Ac 0.25000 0.25652 0.73355 1.00000
  Ac9 Ac 0.75000 0.09519 0.44681 1.00000
  Ac10 Ac 0.25000 0.90481 0.55319 1.00000
  Ac11 Ac 0.75000 0.78328 0.75104 1.00000
  Ac12 Ac 0.25000 0.21672 0.24896 1.00000
  Co1 Co 0.75000 0.04024 0.69445 1.00000
  Co2 Co 0.25000 0.95976 0.30555 1.00000
  Ir1 Ir 0.75000 0.43134 0.83274 1.00000
  Ir2 Ir 0.25000 0.56866 0.16726 1.00000
  Ir3 Ir 0.75000 0.72213 0.49805 1.00000
  Ir4 Ir 0.25000 0.27787 0.50195 1.00000
  Ir5 Ir 0.75000 0.16272 0.08063 1.00000
  Ir6 Ir 0.25000 0.83728 0.91937 1.00000
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