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Ho3Tm5Sc2

Alexandria ALEX

Alex-ID: agm003344751 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ho3Tm5Sc2
Alex-ID
agm003344751
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
624.69
ų
Cell a
6.1401
Å
Cell b
10.7025
Å
Cell c
10.7025
Å
α angle
98.54
°
β angle
73.33
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm5Sc2
Ho
6.00 · 30.0%
Tm
10.00 · 50.0%
Sc
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3777
eV/atom
Formation energy
0.3714
eV/atom
Corrected total energy
-90.0836
eV
Raw total energy
-90.0835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
31.7195
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2022-02-02 13:26:24.919679

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: agm003344751).

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 agm003344751
data_agm003344751
_cell_length_a     6.14006
_cell_length_b     10.70246
_cell_length_c     10.70246
_cell_angle_alpha  98.53915
_cell_angle_beta   73.33041
_cell_angle_gamma  73.33037
_cell_volume       624.68902
_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 0.00000 0.00000 1.00000
  Ho2 Ho 0.75000 0.00000 0.00000 1.00000
  Ho3 Ho 0.34261 0.40208 0.91270 1.00000
  Ho4 Ho 0.65739 0.59792 0.08730 1.00000
  Ho5 Ho 0.84261 0.91270 0.40208 1.00000
  Ho6 Ho 0.15739 0.08730 0.59792 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.49895 0.75105 0.75105 1.00000
  Tm4 Tm 0.00105 0.24895 0.24895 1.00000
  Tm5 Tm 0.50105 0.24895 0.24895 1.00000
  Tm6 Tm 0.99895 0.75105 0.75105 1.00000
  Tm7 Tm 0.09844 0.56066 0.24245 1.00000
  Tm8 Tm 0.90156 0.43934 0.75755 1.00000
  Tm9 Tm 0.59844 0.24245 0.56066 1.00000
  Tm10 Tm 0.40156 0.75755 0.43934 1.00000
  Sc1 Sc 0.10076 0.74403 0.05444 1.00000
  Sc2 Sc 0.89924 0.25597 0.94556 1.00000
  Sc3 Sc 0.60076 0.05444 0.74403 1.00000
  Sc4 Sc 0.39924 0.94556 0.25597 1.00000
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