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AcHoIr

Alexandria ALEX

Alex-ID: agm005668740 · Space group: P2_1/c (#14)

Basic Information

Formula
AcHoIr
Alex-ID
agm005668740
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
379.23
ų
Cell a
6.2450
Å
Cell b
8.2411
Å
Cell c
8.8465
Å
α angle
123.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoIr
Ac
4.00 · 33.3%
Ho
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.5988
eV/atom
Corrected total energy
-77.3774
eV
Raw total energy
-77.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
8.4373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9553_spg4

Decomposition

Ho5Ir3 Ac2Ir Ac

Computed at

2023-06-17 17:32:08.733601

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: agm005668740).

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 agm005668740
data_agm005668740
_cell_length_a     6.24500
_cell_length_b     8.24113
_cell_length_c     8.84653
_cell_angle_alpha  123.59966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.22603
_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 0.38337 0.23706 0.88438 1.00000
  Ac2 Ac 0.61663 0.76294 0.11562 1.00000
  Ac3 Ac 0.88337 0.26294 0.61562 1.00000
  Ac4 Ac 0.11663 0.73706 0.38438 1.00000
  Ho1 Ho 0.86022 0.21952 0.13233 1.00000
  Ho2 Ho 0.63978 0.71952 0.63233 1.00000
  Ho3 Ho 0.13978 0.78048 0.86767 1.00000
  Ho4 Ho 0.36022 0.28048 0.36767 1.00000
  Ir1 Ir 0.45391 0.48545 0.73507 1.00000
  Ir2 Ir 0.54609 0.51455 0.26493 1.00000
  Ir3 Ir 0.04609 0.98545 0.23507 1.00000
  Ir4 Ir 0.95391 0.01455 0.76493 1.00000
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