Navigation

HEAS Data Platform · Materials Science Database

Ho6In3Tc

Alexandria ALEX

Alex-ID: agm006089009 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ho6In3Tc
Alex-ID
agm006089009
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
522.09
ų
Cell a
5.2545
Å
Cell b
9.2073
Å
Cell c
11.3342
Å
α angle
107.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6In3Tc
Ho
12.00 · 60.0%
In
6.00 · 30.0%
Tc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.2928
eV/atom
Corrected total energy
-98.1486
eV
Raw total energy
-98.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
14.8326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Ho5In3 Ho4InTc HoTc2

Computed at

2023-09-22 15:13:46

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: agm006089009).

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 agm006089009
data_agm006089009
_cell_length_a     5.25446
_cell_length_b     9.20734
_cell_length_c     11.33423
_cell_angle_alpha  107.80264
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.08813
_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
  Ho1 Ho 0.25000 0.45972 0.08514 1.00000
  Ho2 Ho 0.75000 0.54028 0.91486 1.00000
  Ho3 Ho 0.25000 0.12360 0.15781 1.00000
  Ho4 Ho 0.75000 0.87640 0.84219 1.00000
  Ho5 Ho 0.25000 0.69001 0.67012 1.00000
  Ho6 Ho 0.75000 0.30999 0.32988 1.00000
  Ho7 Ho 0.25000 0.21486 0.49236 1.00000
  Ho8 Ho 0.75000 0.78514 0.50764 1.00000
  Ho9 Ho 0.25000 0.85279 0.32973 1.00000
  Ho10 Ho 0.75000 0.14721 0.67027 1.00000
  Ho11 Ho 0.25000 0.10544 0.85697 1.00000
  Ho12 Ho 0.75000 0.89456 0.14303 1.00000
  In1 In 0.25000 0.51637 0.38183 1.00000
  In2 In 0.75000 0.48363 0.61817 1.00000
  In3 In 0.25000 0.39897 0.77828 1.00000
  In4 In 0.75000 0.60103 0.22172 1.00000
  In5 In 0.25000 0.77330 0.97570 1.00000
  In6 In 0.75000 0.22670 0.02430 1.00000
  Tc1 Tc 0.25000 0.96267 0.59971 1.00000
  Tc2 Tc 0.75000 0.03733 0.40029 1.00000
Get direct link