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AcHo5In6

Alexandria ALEX

Alex-ID: agm006116119 · Space group: Immm (#71)

Basic Information

Formula
AcHo5In6
Alex-ID
agm006116119
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.35
ų
Cell a
5.4140
Å
Cell b
7.5294
Å
Cell c
9.3580
Å
α angle
113.72
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo5In6
Ac
1.00 · 8.3%
Ho
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4097
eV/atom
Corrected total energy
-48.5354
eV
Raw total energy
-48.5354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
6.9318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ac3In5 Ac2Ho3In4 HoIn

Computed at

2023-08-28 17:01:16.385087

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: agm006116119).

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 agm006116119
data_agm006116119
_cell_length_a     5.41403
_cell_length_b     7.52942
_cell_length_c     9.35802
_cell_angle_alpha  113.72163
_cell_angle_beta   106.81400
_cell_angle_gamma  90.00084
_cell_volume       331.35283
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33977 0.83977 0.67954 1.00000
  Ho2 Ho 0.66944 0.66944 0.33888 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.33056 0.33056 0.66112 1.00000
  Ho5 Ho 0.66023 0.16023 0.32046 1.00000
  In1 In 0.17318 0.43545 0.34636 1.00000
  In2 In 0.17318 0.91091 0.34636 1.00000
  In3 In 0.50000 0.27439 0.00000 1.00000
  In4 In 0.50000 0.72561 1.00000 1.00000
  In5 In 0.82682 0.08909 0.65364 1.00000
  In6 In 0.82682 0.56455 0.65364 1.00000
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