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Ho2TmSc4

Alexandria ALEX

Alex-ID: agm019083596 · Space group: C2/m (#12)

Basic Information

Formula
Ho2TmSc4
Alex-ID
agm019083596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.12
ų
Cell a
8.0501
Å
Cell b
8.0501
Å
Cell c
8.3065
Å
α angle
61.15
°
β angle
118.85
°
γ angle
156.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TmSc4
Ho
2.00 · 28.6%
Tm
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-38.7142
eV
Raw total energy
-38.7142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.8686
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2025-05-28 03:18:48

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: agm019083596).

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 agm019083596
data_agm019083596
_cell_length_a     8.05014
_cell_length_b     8.05014
_cell_length_c     8.30651
_cell_angle_alpha  61.14574
_cell_angle_beta   118.85426
_cell_angle_gamma  156.04390
_cell_volume       190.12232
_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 0.64132 0.35868 0.32607 1.00000
  Ho2 Ho 0.35868 0.64132 0.67393 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.70529 0.29471 0.80340 1.00000
  Sc2 Sc 0.29471 0.70529 0.19660 1.00000
  Sc3 Sc 0.07145 0.92855 0.92986 1.00000
  Sc4 Sc 0.92855 0.07145 0.07014 1.00000
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