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Ac12ZrIr7

Alexandria ALEX

Alex-ID: agm005807525 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12ZrIr7
Alex-ID
agm005807525
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
709.55
ų
Cell a
9.5523
Å
Cell b
9.5523
Å
Cell c
9.5523
Å
α angle
107.80
°
β angle
107.80
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12ZrIr7
Ac
12.00 · 60.0%
Zr
1.00 · 5.0%
Ir
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.5353
eV/atom
Corrected total energy
-130.5818
eV
Raw total energy
-130.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3372
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ac2Ir ZrIr

Computed at

2023-07-16 14:55:07.312327

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: agm005807525).

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 agm005807525
data_agm005807525
_cell_length_a     9.55232
_cell_length_b     9.55233
_cell_length_c     9.55233
_cell_angle_alpha  107.79556
_cell_angle_beta   107.79556
_cell_angle_gamma  107.79556
_cell_volume       709.55116
_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 0.92202 0.32263 0.77747 1.00000
  Ac2 Ac 0.67737 0.22253 0.07798 1.00000
  Ac3 Ac 0.43660 0.14964 0.36167 1.00000
  Ac4 Ac 0.85036 0.63833 0.56340 1.00000
  Ac5 Ac 0.22253 0.07798 0.67737 1.00000
  Ac6 Ac 0.63833 0.56340 0.85036 1.00000
  Ac7 Ac 0.36167 0.43660 0.14964 1.00000
  Ac8 Ac 0.77747 0.92202 0.32263 1.00000
  Ac9 Ac 0.14964 0.36167 0.43660 1.00000
  Ac10 Ac 0.56340 0.85036 0.63833 1.00000
  Ac11 Ac 0.32263 0.77747 0.92202 1.00000
  Ac12 Ac 0.07798 0.67737 0.22253 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.98688 0.68185 0.90278 1.00000
  Ir2 Ir 0.31815 0.09722 0.01312 1.00000
  Ir3 Ir 0.09722 0.01312 0.31815 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
  Ir5 Ir 0.90278 0.98688 0.68185 1.00000
  Ir6 Ir 0.68185 0.90278 0.98688 1.00000
  Ir7 Ir 0.01312 0.31815 0.09722 1.00000
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