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YHoTm6

Alexandria ALEX

Alex-ID: agm005759310 · Space group: P-1 (#2)

Basic Information

Formula
YHoTm6
Alex-ID
agm005759310
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.32
ų
Cell a
6.6740
Å
Cell b
6.4941
Å
Cell c
6.8549
Å
α angle
76.46
°
β angle
60.47
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoTm6
Y
1.00 · 12.5%
Ho
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2236
eV/atom
Formation energy
0.2143
eV/atom
Corrected total energy
-36.1558
eV
Raw total energy
-36.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
14.1085
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

Y5Tm HoTm5 YTm2

Computed at

2023-07-25 08:18:09.261973

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: agm005759310).

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 agm005759310
data_agm005759310
_cell_length_a     6.67400
_cell_length_b     6.49412
_cell_length_c     6.85492
_cell_angle_alpha  76.46038
_cell_angle_beta   60.47372
_cell_angle_gamma  89.51804
_cell_volume       249.31725
_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
  Tm1 Tm 0.09286 0.76813 0.48045 1.00000
  Tm2 Tm 0.57097 0.72879 0.52258 1.00000
  Tm3 Tm 0.42903 0.27121 0.47742 1.00000
  Tm4 Tm 0.90714 0.23187 0.51955 1.00000
  Tm5 Tm 0.55042 0.74965 0.99959 1.00000
  Tm6 Tm 0.44958 0.25035 0.00041 1.00000
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