Navigation

HEAS Data Platform · Materials Science Database

Ho4Tm2Sc3

Alexandria ALEX

Alex-ID: agm003337037 · Space group: C2/c (#15)

Basic Information

Formula
Ho4Tm2Sc3
Alex-ID
agm003337037
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
520.91
ų
Cell a
6.1707
Å
Cell b
9.2015
Å
Cell c
9.2015
Å
α angle
89.80
°
β angle
86.89
°
γ angle
86.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm2Sc3
Ho
8.00 · 44.4%
Tm
4.00 · 22.2%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
0.0923
eV/atom
Corrected total energy
-90.8426
eV
Raw total energy
-90.8426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
22.6598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_302_spg15

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2022-01-30 03:15:05.563083

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: agm003337037).

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 agm003337037
data_agm003337037
_cell_length_a     6.17068
_cell_length_b     9.20149
_cell_length_c     9.20149
_cell_angle_alpha  89.80133
_cell_angle_beta   86.88725
_cell_angle_gamma  86.88725
_cell_volume       520.91480
_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 0.38317 0.90501 0.30828 1.00000
  Ho2 Ho 0.11683 0.69172 0.09499 1.00000
  Ho3 Ho 0.61683 0.09499 0.69172 1.00000
  Ho4 Ho 0.88317 0.30828 0.90501 1.00000
  Ho5 Ho 0.11255 0.18881 0.55729 1.00000
  Ho6 Ho 0.38745 0.44271 0.81119 1.00000
  Ho7 Ho 0.88745 0.81119 0.44271 1.00000
  Ho8 Ho 0.61255 0.55729 0.18881 1.00000
  Tm1 Tm 0.56620 0.22936 0.34623 1.00000
  Tm2 Tm 0.93380 0.65377 0.77064 1.00000
  Tm3 Tm 0.43380 0.77064 0.65377 1.00000
  Tm4 Tm 0.06620 0.34623 0.22936 1.00000
  Sc1 Sc 0.90875 0.02403 0.15575 1.00000
  Sc2 Sc 0.59125 0.84425 0.97597 1.00000
  Sc3 Sc 0.09125 0.97597 0.84425 1.00000
  Sc4 Sc 0.40875 0.15575 0.02403 1.00000
  Sc5 Sc 0.25000 0.53493 0.46507 1.00000
  Sc6 Sc 0.75000 0.46507 0.53493 1.00000
Get direct link