Y3(HoTm4)2

Alexandria ALEX

Alex-ID: agm005604730 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y3(HoTm4)2

Alex-ID

agm005604730

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

816.22

Å³

Cell a

13.8831

Cell b

9.4211

Cell c

17.7562

α angle

76.04

β angle

116.57

γ angle

154.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y3(HoTm4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.1310

eV/atom

Formation energy

0.1223

eV/atom

Corrected total energy

-125.4570

Raw total energy

-125.4570

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

36.7948

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_629_spg2

Decomposition

Y5Tm HoTm5 Y5Ho

Computed at

2023-06-17 01:10:42.318260

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: agm005604730).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005604730
data_agm005604730
_cell_length_a     13.88314
_cell_length_b     9.42113
_cell_length_c     17.75621
_cell_angle_alpha  76.03943
_cell_angle_beta   116.57489
_cell_angle_gamma  154.35889
_cell_volume       816.21701
_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
  Y1 Y 0.58891 0.52471 0.18793 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.89286 0.28535 0.72351 1.00000
  Y4 Y 0.10714 0.71465 0.27649 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.41109 0.47529 0.81207 1.00000
  Ho1 Ho 0.58275 0.28396 0.07149 1.00000
  Ho2 Ho 0.82411 0.61024 0.65504 1.00000
  Ho3 Ho 0.17589 0.38976 0.34496 1.00000
  Ho4 Ho 0.41725 0.71604 0.92851 1.00000
  Tm1 Tm 0.94994 0.18305 0.11345 1.00000
  Tm2 Tm 0.81961 0.12495 0.38957 1.00000
  Tm3 Tm 0.78486 0.79608 0.76210 1.00000
  Tm4 Tm 0.44622 0.13228 0.84760 1.00000
  Tm5 Tm 0.54904 0.11043 0.26891 1.00000
  Tm6 Tm 0.72699 0.62518 0.41264 1.00000
  Tm7 Tm 0.22587 0.05966 0.43161 1.00000
  Tm8 Tm 0.00735 0.40209 0.93575 1.00000
  Tm9 Tm 0.99265 0.59791 0.06425 1.00000
  Tm10 Tm 0.77413 0.94034 0.56839 1.00000
  Tm11 Tm 0.21514 0.20392 0.23790 1.00000
  Tm12 Tm 0.45096 0.88957 0.73109 1.00000
  Tm13 Tm 0.55378 0.86772 0.15240 1.00000
  Tm14 Tm 0.27301 0.37482 0.58736 1.00000
  Tm15 Tm 0.18039 0.87505 0.61043 1.00000
  Tm16 Tm 0.05006 0.81695 0.88655 1.00000

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