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Y2Ho6Tm

Alexandria ALEX

Alex-ID: agm005602701 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho6Tm
Alex-ID
agm005602701
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.75
ų
Cell a
3.5331
Å
Cell b
7.8855
Å
Cell c
14.5380
Å
α angle
130.59
°
β angle
96.91
°
γ angle
102.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho6Tm
Y
2.00 · 22.2%
Ho
6.00 · 66.7%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-44.6732
eV
Raw total energy
-44.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2714_spg12

Decomposition

YHo8 Ho7Tm2 Y5Ho

Computed at

2023-07-10 14:36:47.674943

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: agm005602701).

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 agm005602701
data_agm005602701
_cell_length_a     3.53306
_cell_length_b     7.88548
_cell_length_c     14.53800
_cell_angle_alpha  130.58824
_cell_angle_beta   96.90759
_cell_angle_gamma  102.93780
_cell_volume       279.75121
_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 0.44551 0.77986 0.11190 1.00000
  Y2 Y 0.55449 0.22014 0.88810 1.00000
  Ho1 Ho 0.88841 0.55335 0.22237 1.00000
  Ho2 Ho 0.11159 0.44665 0.77763 1.00000
  Ho3 Ho 0.66533 0.66409 0.66554 1.00000
  Ho4 Ho 0.77818 0.11035 0.44429 1.00000
  Ho5 Ho 0.22182 0.88965 0.55571 1.00000
  Ho6 Ho 0.33467 0.33591 0.33446 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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