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Ho12Tm5Sc2

Alexandria ALEX

Alex-ID: agm005674145 · Space group: P-1 (#2)

Basic Information

Formula
Ho12Tm5Sc2
Alex-ID
agm005674145
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
576.49
ų
Cell a
6.3235
Å
Cell b
10.1098
Å
Cell c
11.6517
Å
α angle
106.27
°
β angle
98.82
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Tm5Sc2
Ho
12.00 · 63.2%
Tm
5.00 · 26.3%
Sc
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-88.2179
eV
Raw total energy
-88.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2023-06-26 08:15:09.250230

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: agm005674145).

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 agm005674145
data_agm005674145
_cell_length_a     6.32353
_cell_length_b     10.10984
_cell_length_c     11.65167
_cell_angle_alpha  106.26538
_cell_angle_beta   98.81995
_cell_angle_gamma  120.37225
_cell_volume       576.49156
_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 0.05134 0.10335 0.26120 1.00000
  Ho2 Ho 0.17806 0.68212 0.77950 1.00000
  Ho3 Ho 0.67771 0.63573 0.87284 1.00000
  Ho4 Ho 0.89248 0.70391 0.19536 1.00000
  Ho5 Ho 0.38113 0.68364 0.35876 1.00000
  Ho6 Ho 0.47239 0.94587 0.64045 1.00000
  Ho7 Ho 0.52761 0.05413 0.35955 1.00000
  Ho8 Ho 0.10752 0.29609 0.80464 1.00000
  Ho9 Ho 0.61888 0.31636 0.64124 1.00000
  Ho10 Ho 0.82194 0.31788 0.22050 1.00000
  Ho11 Ho 0.32229 0.36427 0.12716 1.00000
  Ho12 Ho 0.94866 0.89665 0.73880 1.00000
  Tm1 Tm 0.21331 0.43425 0.53725 1.00000
  Tm2 Tm 0.36192 0.70812 0.07325 1.00000
  Tm3 Tm 1.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.63808 0.29188 0.92675 1.00000
  Tm5 Tm 0.78668 0.56575 0.46275 1.00000
  Sc1 Sc 0.74991 0.01471 0.96443 1.00000
  Sc2 Sc 0.25009 0.98529 0.03557 1.00000
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