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Ac5HIrRh2

Alexandria ALEX

Alex-ID: agm005158367 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5HIrRh2
Alex-ID
agm005158367
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
509.73
ų
Cell a
4.2753
Å
Cell b
9.4399
Å
Cell c
12.9668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5HIrRh2
Ac
10.00 · 55.6%
H
2.00 · 11.1%
Ir
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.5336
eV/atom
Corrected total energy
-104.2972
eV
Raw total energy
-104.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1956
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ac3Rh2 AcH2 Ac6Rh5 Ac2Ir

Computed at

2023-01-07 22:28:47.358469

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: agm005158367).

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 agm005158367
data_agm005158367
_cell_length_a     4.27533
_cell_length_b     9.43991
_cell_length_c     12.96675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.08813
_cell_volume       509.72719
_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 0.35148 0.70296 0.02091 1.00000
  Ac2 Ac 0.68802 0.37603 0.86551 1.00000
  Ac3 Ac 0.49764 0.99528 0.75974 1.00000
  Ac4 Ac 0.30124 0.60248 0.68274 1.00000
  Ac5 Ac 0.96857 0.93713 0.50252 1.00000
  Ac6 Ac 0.64852 0.29704 0.52091 1.00000
  Ac7 Ac 0.31198 0.62397 0.36551 1.00000
  Ac8 Ac 0.50236 0.00472 0.25974 1.00000
  Ac9 Ac 0.69876 0.39752 0.18274 1.00000
  Ac10 Ac 0.03143 0.06287 0.00252 1.00000
  H1 H 0.55862 0.11724 0.92322 1.00000
  H2 H 0.44138 0.88276 0.42322 1.00000
  Ir1 Ir 0.80909 0.61818 0.52484 1.00000
  Ir2 Ir 0.19091 0.38182 0.02484 1.00000
  Rh1 Rh 0.88985 0.77971 0.84375 1.00000
  Rh2 Rh 0.11745 0.23490 0.70074 1.00000
  Rh3 Rh 0.11015 0.22029 0.34375 1.00000
  Rh4 Rh 0.88255 0.76510 0.20074 1.00000
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