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AcZn2(GeIr)2

Alexandria ALEX

Alex-ID: agm024076926 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcZn2(GeIr)2
Alex-ID
agm024076926
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.79
ų
Cell a
9.2889
Å
Cell b
9.2889
Å
Cell c
9.2889
Å
α angle
26.31
°
β angle
26.31
°
γ angle
26.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn2(GeIr)2
Ac
1.00 · 14.3%
Zn
2.00 · 28.6%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.4621
eV/atom
Corrected total energy
-36.8566
eV
Raw total energy
-36.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

AcGe2Ir Zn41Ir8 Ac(GeIr)2

Computed at

2025-06-06 07:11:31

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: agm024076926).

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 agm024076926
data_agm024076926
_cell_length_a     9.28891
_cell_length_b     9.28891
_cell_length_c     9.28891
_cell_angle_alpha  26.31362
_cell_angle_beta   26.31362
_cell_angle_gamma  26.31362
_cell_volume       138.78754
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.85875 0.85875 0.85875 1.00000
  Zn2 Zn 0.14125 0.14125 0.14125 1.00000
  Ge1 Ge 0.41375 0.41375 0.41375 1.00000
  Ge2 Ge 0.58625 0.58625 0.58625 1.00000
  Ir1 Ir 0.23750 0.23750 0.23750 1.00000
  Ir2 Ir 0.76250 0.76250 0.76250 1.00000
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