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Ac2Ge2HIr2

Alexandria ALEX

Alex-ID: agm004544281 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Ge2HIr2
Alex-ID
agm004544281
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.60
ų
Cell a
4.3658
Å
Cell b
6.1662
Å
Cell c
6.3213
Å
α angle
73.12
°
β angle
69.80
°
γ angle
69.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge2HIr2
Ac
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.6611
eV/atom
Corrected total energy
-43.0407
eV
Raw total energy
-43.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

AcGeHIr AcGeIr

Computed at

2022-06-22 04:01:36.960687

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: agm004544281).

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 agm004544281
data_agm004544281
_cell_length_a     4.36578
_cell_length_b     6.16619
_cell_length_c     6.32128
_cell_angle_alpha  73.12413
_cell_angle_beta   69.79841
_cell_angle_gamma  69.26724
_cell_volume       146.59659
_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 0.54994 0.19176 0.70837 1.00000
  Ac2 Ac 0.45006 0.80824 0.29163 1.00000
  Ge1 Ge 0.18478 0.36692 0.26353 1.00000
  Ge2 Ge 0.81522 0.63308 0.73647 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.19654 0.69465 0.91227 1.00000
  Ir2 Ir 0.80346 0.30535 0.08773 1.00000
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