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Y2Ho5Tm

Alexandria ALEX

Alex-ID: agm025262467 · Space group: P1 (#1)

Basic Information

Formula
Y2Ho5Tm
Alex-ID
agm025262467
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
505.80
ų
Cell a
6.6645
Å
Cell b
7.2195
Å
Cell c
11.0727
Å
α angle
80.62
°
β angle
85.89
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Tm
Y
4.00 · 25.0%
Ho
10.00 · 62.5%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-80.5389
eV
Raw total energy
-80.5389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
27.8271
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C5_2613_spg12

Decomposition

YHo8 Ho7Tm2 Y5Ho

Computed at

2025-02-06 18:43:14

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: agm025262467).

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 agm025262467
data_agm025262467
_cell_length_a     6.66447
_cell_length_b     7.21948
_cell_length_c     11.07272
_cell_angle_alpha  80.61988
_cell_angle_beta   85.88629
_cell_angle_gamma  74.29965
_cell_volume       505.80433
_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 0.01830 0.93812 0.47933 1.00000
  Y2 Y 0.52057 0.93757 0.97933 1.00000
  Y3 Y 0.47784 0.06331 0.52135 1.00000
  Y4 Y 0.48052 0.56143 0.52081 1.00000
  Ho1 Ho 0.98164 0.56102 0.02065 1.00000
  Ho2 Ho 0.97900 0.06320 0.02109 1.00000
  Ho3 Ho 0.77171 0.18769 0.73031 1.00000
  Ho4 Ho 0.77213 0.68632 0.73048 1.00000
  Ho5 Ho 0.27053 0.18826 0.22892 1.00000
  Ho6 Ho 0.27091 0.68704 0.22900 1.00000
  Ho7 Ho 0.72909 0.31387 0.26854 1.00000
  Ho8 Ho 0.22844 0.31348 0.77064 1.00000
  Ho9 Ho 0.72981 0.81168 0.27000 1.00000
  Ho10 Ho 0.22908 0.81129 0.77213 1.00000
  Tm1 Tm 0.52127 0.43756 0.97872 1.00000
  Tm2 Tm 0.01917 0.43816 0.47872 1.00000
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