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Ac2Ho3In4

Alexandria ALEX

Alex-ID: agm005684792 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Ho3In4
Alex-ID
agm005684792
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
571.10
ų
Cell a
8.2466
Å
Cell b
8.5604
Å
Cell c
8.5208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ho3In4
Ac
4.00 · 22.2%
Ho
6.00 · 33.3%
In
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4210
eV/atom
Corrected total energy
-73.6403
eV
Raw total energy
-73.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Ho3In4

Computed at

2023-06-27 05:42:31.269317

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: agm005684792).

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 agm005684792
data_agm005684792
_cell_length_a     8.24662
_cell_length_b     8.56036
_cell_length_c     8.52076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.29890
_cell_volume       571.09729
_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 0.56655 0.18965 0.32546 1.00000
  Ac2 Ac 0.93345 0.81035 0.82546 1.00000
  Ac3 Ac 0.43345 0.81035 0.67454 1.00000
  Ac4 Ac 0.06655 0.18965 0.17454 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.74900 0.24937 0.82948 1.00000
  Ho4 Ho 0.75100 0.75063 0.32948 1.00000
  Ho5 Ho 0.25100 0.75063 0.17052 1.00000
  Ho6 Ho 0.24900 0.24937 0.67052 1.00000
  In1 In 0.86426 0.08140 0.54024 1.00000
  In2 In 0.63574 0.91860 0.04024 1.00000
  In3 In 0.13574 0.91860 0.45976 1.00000
  In4 In 0.36426 0.08140 0.95976 1.00000
  In5 In 0.87013 0.49891 0.12415 1.00000
  In6 In 0.62987 0.50109 0.62415 1.00000
  In7 In 0.12987 0.50109 0.87585 1.00000
  In8 In 0.37013 0.49891 0.37585 1.00000
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