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Ac5HIr2Rh

Alexandria ALEX

Alex-ID: agm005158366 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5HIr2Rh
Alex-ID
agm005158366
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
497.55
ų
Cell a
4.2950
Å
Cell b
9.2067
Å
Cell c
12.9396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5HIr2Rh
Ac
10.00 · 55.6%
H
2.00 · 11.1%
Ir
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.5274
eV/atom
Corrected total energy
-107.2041
eV
Raw total energy
-107.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0491
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Ac7Ir5 AcH2 AcRh Ac2Ir

Computed at

2023-01-07 23:53:51.817028

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: agm005158366).

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 agm005158366
data_agm005158366
_cell_length_a     4.29495
_cell_length_b     9.20672
_cell_length_c     12.93961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48854
_cell_volume       497.55048
_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 0.32955 0.65910 0.02819 1.00000
  Ac2 Ac 0.67211 0.34423 0.88572 1.00000
  Ac3 Ac 0.49594 0.99188 0.71920 1.00000
  Ac4 Ac 0.29681 0.59363 0.70798 1.00000
  Ac5 Ac 0.99993 0.99986 0.46599 1.00000
  Ac6 Ac 0.67045 0.34090 0.52819 1.00000
  Ac7 Ac 0.32789 0.65577 0.38572 1.00000
  Ac8 Ac 0.50406 0.00812 0.21920 1.00000
  Ac9 Ac 0.70319 0.40637 0.20798 1.00000
  Ac10 Ac 0.00007 0.00014 0.96599 1.00000
  H1 H 0.53268 0.06537 0.89835 1.00000
  H2 H 0.46732 0.93463 0.39835 1.00000
  Ir1 Ir 0.85375 0.70750 0.85655 1.00000
  Ir2 Ir 0.11713 0.23425 0.70436 1.00000
  Ir3 Ir 0.14625 0.29250 0.35655 1.00000
  Ir4 Ir 0.88287 0.76575 0.20436 1.00000
  Rh1 Rh 0.84554 0.69108 0.55763 1.00000
  Rh2 Rh 0.15446 0.30892 0.05763 1.00000
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