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AcHIr

Alexandria ALEX

Alex-ID: agm003607249 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcHIr
Alex-ID
agm003607249
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.33
ų
Cell a
4.1980
Å
Cell b
4.5627
Å
Cell c
6.4291
Å
α angle
88.07
°
β angle
70.96
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHIr
Ac
2.00 · 33.3%
H
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.6067
eV/atom
Corrected total energy
-36.0583
eV
Raw total energy
-36.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
2.3514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_71_spg12

Decomposition

AcH4Ir AcIr

Computed at

2022-03-07 04:09:07.168320

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: agm003607249).

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 agm003607249
data_agm003607249
_cell_length_a     4.19798
_cell_length_b     4.56269
_cell_length_c     6.42908
_cell_angle_alpha  88.07410
_cell_angle_beta   70.96303
_cell_angle_gamma  90.01159
_cell_volume       116.33438
_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 0.18158 0.70638 0.15670 1.00000
  Ac2 Ac 0.44164 0.22597 0.63619 1.00000
  H1 H 0.62622 0.98605 0.26764 1.00000
  H2 H 0.99699 0.94633 0.52522 1.00000
  Ir1 Ir 0.72944 0.24771 0.06077 1.00000
  Ir2 Ir 0.89380 0.68469 0.73212 1.00000
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