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Y2Ho5Tm2

Alexandria ALEX

Alex-ID: agm033447978 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho5Tm2
Alex-ID
agm033447978
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.93
ų
Cell a
9.4398
Å
Cell b
9.4398
Å
Cell c
9.4382
Å
α angle
64.55
°
β angle
115.45
°
γ angle
158.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Tm2
Y
2.00 · 22.2%
Ho
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-44.7429
eV
Raw total energy
-44.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_556_spg2

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2025-02-13 12:21:23

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: agm033447978).

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 agm033447978
data_agm033447978
_cell_length_a     9.43980
_cell_length_b     9.43980
_cell_length_c     9.43820
_cell_angle_alpha  64.54978
_cell_angle_beta   115.45022
_cell_angle_gamma  158.27438
_cell_volume       279.93420
_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 0.85223 0.14777 0.33331 1.00000
  Y2 Y 0.14777 0.85223 0.66669 1.00000
  Ho1 Ho 0.81516 0.18484 0.66630 1.00000
  Ho2 Ho 0.18484 0.81516 0.33370 1.00000
  Ho3 Ho 0.51837 0.48163 0.33206 1.00000
  Ho4 Ho 0.48163 0.51837 0.66794 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33311 0.66689 0.99832 1.00000
  Tm2 Tm 0.66689 0.33311 0.00168 1.00000
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