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Y4Ho10Tm

Alexandria ALEX

Alex-ID: agm005998161 · Space group: I4/m (#87)

Basic Information

Formula
Y4Ho10Tm
Alex-ID
agm005998161
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
562.43
ų
Cell a
7.6580
Å
Cell b
9.3864
Å
Cell c
9.3864
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho10Tm
Y
4.00 · 26.7%
Ho
10.00 · 66.7%
Tm
1.00 · 6.7%

Energy & Stability

Energy above hull
0.7549
eV/atom
Formation energy
0.7517
eV/atom
Corrected total energy
-64.8339
eV
Raw total energy
-64.8339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

YHo8 Ho7Tm2 Y5Ho

Computed at

2023-08-08 18:43:31.542164

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: agm005998161).

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 agm005998161
data_agm005998161
_cell_length_a     7.65797
_cell_length_b     9.38641
_cell_length_c     9.38641
_cell_angle_alpha  80.42109
_cell_angle_beta   65.92522
_cell_angle_gamma  65.92522
_cell_volume       562.42918
_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 0.39936 0.80137 0.39990 1.00000
  Y2 Y 0.79926 0.60010 0.80137 1.00000
  Y3 Y 0.20074 0.39990 0.19863 1.00000
  Y4 Y 0.60064 0.19863 0.60010 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.65292 0.29779 0.89977 1.00000
  Ho3 Ho 0.04930 0.10023 0.29779 1.00000
  Ho4 Ho 0.44731 0.89977 0.70221 1.00000
  Ho5 Ho 0.85048 0.70221 0.10023 1.00000
  Ho6 Ho 0.34708 0.70221 0.10023 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.14952 0.29779 0.89977 1.00000
  Ho9 Ho 0.55269 0.10023 0.29779 1.00000
  Ho10 Ho 0.95070 0.89977 0.70221 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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