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YTm17

Alexandria ALEX

Alex-ID: agm067167011 · Space group: P-6m2 (#187)

Basic Information

Formula
YTm17
Alex-ID
agm067167011
Elements
2
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
548.83
ų
Cell a
10.6948
Å
Cell b
10.6948
Å
Cell c
5.5406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm17
Y
1.00 · 5.6%
Tm
17.00 · 94.4%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-82.5132
eV
Raw total energy
-82.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
32.6849
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB17_0_spg8

Decomposition

YTm7 Tm

Computed at

2025-01-03 21:49:47

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: agm067167011).

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 agm067167011
data_agm067167011
_cell_length_a     10.69482
_cell_length_b     10.69482
_cell_length_c     5.54063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       548.82876
_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 0.50000 1.00000
  Tm1 Tm 0.77627 0.88814 0.00000 1.00000
  Tm2 Tm 0.11186 0.22373 0.00000 1.00000
  Tm3 Tm 0.66578 0.66600 0.50000 1.00000
  Tm4 Tm 0.33400 0.33422 0.50000 1.00000
  Tm5 Tm 0.33400 0.99978 0.50000 1.00000
  Tm6 Tm 0.00022 0.66600 0.50000 1.00000
  Tm7 Tm 0.00022 0.33422 0.50000 1.00000
  Tm8 Tm 0.66578 0.99978 0.50000 1.00000
  Tm9 Tm 0.44451 0.88903 0.00000 1.00000
  Tm10 Tm 0.77779 0.55558 0.00000 1.00000
  Tm11 Tm 0.11097 0.55549 0.00000 1.00000
  Tm12 Tm 0.44442 0.22221 0.00000 1.00000
  Tm13 Tm 0.44451 0.55549 0.00000 1.00000
  Tm14 Tm 0.11186 0.88814 0.00000 1.00000
  Tm15 Tm 0.77779 0.22221 0.00000 1.00000
  Tm16 Tm 0.66667 0.33333 0.50000 1.00000
  Tm17 Tm 0.33333 0.66667 0.50000 1.00000
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