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Y(HoTm5)2

Alexandria ALEX

Alex-ID: agm003385933 · Space group: Fmmm (#69)

Basic Information

Formula
Y(HoTm5)2
Alex-ID
agm003385933
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
418.23
ų
Cell a
6.4527
Å
Cell b
8.3466
Å
Cell c
9.0168
Å
α angle
82.05
°
β angle
69.03
°
γ angle
67.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(HoTm5)2
Y
1.00 · 7.7%
Ho
2.00 · 15.4%
Tm
10.00 · 76.9%

Energy & Stability

Energy above hull
0.2942
eV/atom
Formation energy
0.2847
eV/atom
Corrected total energy
-56.6334
eV
Raw total energy
-56.6334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.8729
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Y5Tm HoTm5 Y5Ho

Computed at

2022-02-12 12:15:26.047596

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: agm003385933).

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 agm003385933
data_agm003385933
_cell_length_a     6.45266
_cell_length_b     8.34663
_cell_length_c     9.01678
_cell_angle_alpha  82.04990
_cell_angle_beta   69.03397
_cell_angle_gamma  67.26043
_cell_volume       418.22543
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.35088 0.63855 0.65969 1.00000
  Tm2 Tm 0.64912 0.36145 0.34031 1.00000
  Tm3 Tm 0.98943 0.36145 0.65969 1.00000
  Tm4 Tm 0.01057 0.63855 0.34031 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Tm7 Tm 0.29365 0.20739 0.20531 1.00000
  Tm8 Tm 0.70635 0.79261 0.79469 1.00000
  Tm9 Tm 0.50104 0.79261 0.20531 1.00000
  Tm10 Tm 0.49896 0.20739 0.79469 1.00000
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