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AcZnPIr6

Alexandria ALEX

Alex-ID: agm005073780 · Space group: Imma (#74)

Basic Information

Formula
AcZnPIr6
Alex-ID
agm005073780
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
329.43
ų
Cell a
6.0281
Å
Cell b
9.3524
Å
Cell c
8.0681
Å
α angle
125.42
°
β angle
111.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnPIr6
Ac
2.00 · 11.1%
Zn
2.00 · 11.1%
P
2.00 · 11.1%
Ir
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5454
eV/atom
Formation energy
0.1304
eV/atom
Corrected total energy
-125.5786
eV
Raw total energy
-125.5786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
20.2365
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

ABCD6_132_spg74

Decomposition

AcPIr3 ZnIr Ir

Computed at

2022-08-10 00:44:32.679502

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: agm005073780).

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 agm005073780
data_agm005073780
_cell_length_a     6.02814
_cell_length_b     9.35236
_cell_length_c     8.06815
_cell_angle_alpha  125.42137
_cell_angle_beta   111.93634
_cell_angle_gamma  90.00000
_cell_volume       329.42768
_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 0.82195 0.57195 0.64389 1.00000
  Ac2 Ac 0.17805 0.42805 0.35611 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.43720 0.68720 0.87441 1.00000
  Ir2 Ir 0.91839 0.16839 0.83678 1.00000
  Ir3 Ir 0.89953 0.11071 0.26280 1.00000
  Ir4 Ir 0.36328 0.65209 0.26280 1.00000
  Ir5 Ir 0.36328 0.11071 0.26280 1.00000
  Ir6 Ir 0.89953 0.65209 0.26280 1.00000
  Ir7 Ir 0.56280 0.31280 0.12559 1.00000
  Ir8 Ir 0.08161 0.83161 0.16322 1.00000
  Ir9 Ir 0.10047 0.88929 0.73720 1.00000
  Ir10 Ir 0.63672 0.34791 0.73720 1.00000
  Ir11 Ir 0.63672 0.88929 0.73720 1.00000
  Ir12 Ir 0.10047 0.34791 0.73720 1.00000
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