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Y7Tm5

Alexandria ALEX

Alex-ID: agm003293161 · Space group: R-3m (#166)

Basic Information

Formula
Y7Tm5
Alex-ID
agm003293161
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.84
ų
Cell a
5.5979
Å
Cell b
5.5838
Å
Cell c
14.6262
Å
α angle
101.01
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Tm5
Y
7.00 · 58.3%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
0.1953
eV/atom
Corrected total energy
-65.2558
eV
Raw total energy
-65.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
20.3840
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

Y5Tm YTm2

Computed at

2022-01-17 05:55:09.220871

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: agm003293161).

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 agm003293161
data_agm003293161
_cell_length_a     5.59793
_cell_length_b     5.58378
_cell_length_c     14.62623
_cell_angle_alpha  101.01074
_cell_angle_beta   90.00000
_cell_angle_gamma  120.08387
_cell_volume       385.83861
_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 0.22587 0.45174 0.67259 1.00000
  Y2 Y 0.77413 0.54826 0.32741 1.00000
  Y3 Y 0.06832 0.13663 0.21265 1.00000
  Y4 Y 0.93168 0.86337 0.78735 1.00000
  Y5 Y 0.69152 0.38303 0.07694 1.00000
  Y6 Y 0.50000 0.00000 0.50000 1.00000
  Y7 Y 0.30848 0.61697 0.92306 1.00000
  Tm1 Tm 0.14650 0.29299 0.44140 1.00000
  Tm2 Tm 0.85350 0.70701 0.55860 1.00000
  Tm3 Tm 0.39476 0.78951 0.19073 1.00000
  Tm4 Tm 0.60524 0.21049 0.80927 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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