Navigation

HEAS Data Platform · Materials Science Database

Ho6Tm3Sc

Alexandria ALEX

Alex-ID: agm003570271 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ho6Tm3Sc
Alex-ID
agm003570271
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
612.96
ų
Cell a
6.0794
Å
Cell b
10.7876
Å
Cell c
10.7876
Å
α angle
119.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm3Sc
Ho
12.00 · 60.0%
Tm
6.00 · 30.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-91.5565
eV
Raw total energy
-91.5565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
29.4384
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2022-04-26 01:56:02.581108

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: agm003570271).

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 agm003570271
data_agm003570271
_cell_length_a     6.07944
_cell_length_b     10.78759
_cell_length_c     10.78759
_cell_angle_alpha  119.95660
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.96023
_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 0.03843 0.71075 0.61844 1.00000
  Ho2 Ho 0.53843 0.61844 0.71075 1.00000
  Ho3 Ho 0.35508 0.53165 0.95281 1.00000
  Ho4 Ho 0.85508 0.95281 0.53165 1.00000
  Ho5 Ho 0.42908 0.95159 0.04841 1.00000
  Ho6 Ho 0.64631 0.27835 0.72165 1.00000
  Ho7 Ho 0.14631 0.72165 0.27835 1.00000
  Ho8 Ho 0.92908 0.04841 0.95159 1.00000
  Ho9 Ho 0.35508 0.04719 0.46835 1.00000
  Ho10 Ho 0.85508 0.46835 0.04719 1.00000
  Ho11 Ho 0.03843 0.38156 0.28925 1.00000
  Ho12 Ho 0.53843 0.28925 0.38156 1.00000
  Tm1 Tm 0.45758 0.94484 0.72494 1.00000
  Tm2 Tm 0.95758 0.72494 0.94484 1.00000
  Tm3 Tm 0.07059 0.38879 0.61121 1.00000
  Tm4 Tm 0.57059 0.61121 0.38879 1.00000
  Tm5 Tm 0.95758 0.05516 0.27506 1.00000
  Tm6 Tm 0.45758 0.27506 0.05516 1.00000
  Sc1 Sc 0.13721 0.20604 0.79396 1.00000
  Sc2 Sc 0.63721 0.79396 0.20604 1.00000
Get direct link