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HEAS Data Platform · Materials Science Database

Y7(TmSc)2

Alexandria ALEX

Alex-ID: agm003318136 · Space group: C2/m (#12)

Basic Information

Formula
Y7(TmSc)2
Alex-ID
agm003318136
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.72
ų
Cell a
8.3928
Å
Cell b
6.4623
Å
Cell c
6.4623
Å
α angle
92.07
°
β angle
81.76
°
γ angle
81.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7(TmSc)2
Y
7.00 · 63.6%
Tm
2.00 · 18.2%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-65.8007
eV
Raw total energy
-65.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
21.7908
Total magnetisation
0.1815
μB

Additional Information

Prototype ID

A2B2C7_241_spg12

Decomposition

Y5Tm YTm2 Sc

Computed at

2022-01-22 13:05:44.071735

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: agm003318136).

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 agm003318136
data_agm003318136
_cell_length_a     8.39282
_cell_length_b     6.46226
_cell_length_c     6.46226
_cell_angle_alpha  92.06526
_cell_angle_beta   81.76093
_cell_angle_gamma  81.76093
_cell_volume       342.72053
_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 0.19927 0.08851 0.46146 1.00000
  Y2 Y 0.80073 0.53854 0.91149 1.00000
  Y3 Y 0.80073 0.91149 0.53854 1.00000
  Y4 Y 0.19927 0.46146 0.08851 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.41448 0.84006 0.84006 1.00000
  Y7 Y 0.58552 0.15994 0.15994 1.00000
  Tm1 Tm 0.50000 0.32297 0.67703 1.00000
  Tm2 Tm 0.50000 0.67703 0.32297 1.00000
  Sc1 Sc 0.85205 0.39581 0.39581 1.00000
  Sc2 Sc 0.14795 0.60419 0.60419 1.00000
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