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Y3Tm7

Alexandria ALEX

Alex-ID: agm003291332 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Y3Tm7
Alex-ID
agm003291332
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
629.12
ų
Cell a
6.2802
Å
Cell b
10.7551
Å
Cell c
10.7551
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm7
Y
6.00 · 30.0%
Tm
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
0.2089
eV/atom
Corrected total energy
-97.2022
eV
Raw total energy
-97.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3714
Total magnetisation
2.5291
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

YTm7 YTm2

Computed at

2022-01-16 23:29:14.621951

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: agm003291332).

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 agm003291332
data_agm003291332
_cell_length_a     6.28021
_cell_length_b     10.75507
_cell_length_c     10.75507
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.11680
_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 0.86555 0.20939 0.41877 1.00000
  Y2 Y 0.86555 0.20939 0.79061 1.00000
  Y3 Y 0.86555 0.58123 0.79061 1.00000
  Y4 Y 0.36555 0.79061 0.58123 1.00000
  Y5 Y 0.36555 0.79061 0.20939 1.00000
  Y6 Y 0.36555 0.41877 0.20939 1.00000
  Tm1 Tm 0.00571 0.66667 0.33333 1.00000
  Tm2 Tm 0.50571 0.33333 0.66667 1.00000
  Tm3 Tm 0.87856 0.88079 0.76158 1.00000
  Tm4 Tm 0.87856 0.88079 0.11921 1.00000
  Tm5 Tm 0.87856 0.23842 0.11921 1.00000
  Tm6 Tm 0.37856 0.11921 0.23842 1.00000
  Tm7 Tm 0.37856 0.11921 0.88079 1.00000
  Tm8 Tm 0.37856 0.76158 0.88079 1.00000
  Tm9 Tm 0.22332 0.47081 0.94161 1.00000
  Tm10 Tm 0.22332 0.47081 0.52919 1.00000
  Tm11 Tm 0.22332 0.05838 0.52919 1.00000
  Tm12 Tm 0.72332 0.52919 0.05839 1.00000
  Tm13 Tm 0.72332 0.52919 0.47081 1.00000
  Tm14 Tm 0.72332 0.94162 0.47081 1.00000
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