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Ho8Tm2Sc3

Alexandria ALEX

Alex-ID: agm005606645 · Space group: C2/m (#12)

Basic Information

Formula
Ho8Tm2Sc3
Alex-ID
agm005606645
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.55
ų
Cell a
5.9245
Å
Cell b
8.5632
Å
Cell c
8.5632
Å
α angle
80.66
°
β angle
71.45
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Tm2Sc3
Ho
8.00 · 61.5%
Tm
2.00 · 15.4%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
0.1942
eV/atom
Corrected total energy
-62.0417
eV
Raw total energy
-62.0417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1564
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_237_spg12

Decomposition

Ho7Tm2 Ho Sc

Computed at

2023-06-16 08:28:15.901326

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: agm005606645).

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 agm005606645
data_agm005606645
_cell_length_a     5.92452
_cell_length_b     8.56319
_cell_length_c     8.56319
_cell_angle_alpha  80.65865
_cell_angle_beta   71.44590
_cell_angle_gamma  71.44589
_cell_volume       389.54563
_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 0.22863 0.59065 0.59065 1.00000
  Ho2 Ho 0.77137 0.40935 0.40935 1.00000
  Ho3 Ho 0.88305 0.13558 0.13558 1.00000
  Ho4 Ho 0.11695 0.86442 0.86442 1.00000
  Ho5 Ho 0.64929 0.61143 0.07481 1.00000
  Ho6 Ho 0.64929 0.07481 0.61143 1.00000
  Ho7 Ho 0.35071 0.92519 0.38857 1.00000
  Ho8 Ho 0.35071 0.38857 0.92519 1.00000
  Tm1 Tm 0.33891 0.32112 0.32112 1.00000
  Tm2 Tm 0.66109 0.67888 0.67888 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.26978 0.73022 1.00000
  Sc3 Sc 1.00000 0.73022 0.26978 1.00000
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