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Y4Ho3In4

Alexandria ALEX

Alex-ID: agm003377751 · Space group: Immm (#71)

Basic Information

Formula
Y4Ho3In4
Alex-ID
agm003377751
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.16
ų
Cell a
3.6356
Å
Cell b
9.4940
Å
Cell c
10.6278
Å
α angle
116.53
°
β angle
99.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho3In4
Y
4.00 · 36.4%
Ho
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.3014
eV/atom
Corrected total energy
-53.9818
eV
Raw total energy
-53.9818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.2874
Total magnetisation
0.0928
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Ho5In3 Y5In4 Y2In

Computed at

2022-02-09 07:59:45.900601

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: agm003377751).

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 agm003377751
data_agm003377751
_cell_length_a     3.63564
_cell_length_b     9.49403
_cell_length_c     10.62783
_cell_angle_alpha  116.52951
_cell_angle_beta   99.84850
_cell_angle_gamma  90.00000
_cell_volume       322.15948
_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
  Y1 Y 0.33680 0.14769 0.67361 1.00000
  Y2 Y 0.66320 0.47408 0.32639 1.00000
  Y3 Y 0.66320 0.85231 0.32639 1.00000
  Y4 Y 0.33680 0.52592 0.67361 1.00000
  Ho1 Ho 0.09640 0.09640 0.19281 1.00000
  Ho2 Ho 0.90360 0.90360 0.80719 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  In1 In 0.26835 0.76835 0.53669 1.00000
  In2 In 0.73165 0.23165 0.46331 1.00000
  In3 In 0.50000 0.78062 0.00000 1.00000
  In4 In 0.50000 0.21938 1.00000 1.00000
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