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Y2Tm9Sc

Alexandria ALEX

Alex-ID: agm005847728 · Space group: P4/mmm (#123)

Basic Information

Formula
Y2Tm9Sc
Alex-ID
agm005847728
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
358.96
ų
Cell a
4.9305
Å
Cell b
4.9305
Å
Cell c
14.7661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm9Sc
Y
2.00 · 16.7%
Tm
9.00 · 75.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-59.0654
eV
Raw total energy
-59.0654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

YTm7 YTm2 Sc

Computed at

2023-07-24 14:19:21.595908

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: agm005847728).

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 agm005847728
data_agm005847728
_cell_length_a     4.93048
_cell_length_b     4.93048
_cell_length_c     14.76615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.96032
_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 0.33161 1.00000
  Y2 Y 0.00000 0.00000 0.66839 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.33052 1.00000
  Tm3 Tm 0.50000 0.50000 0.66948 1.00000
  Tm4 Tm 0.50000 0.00000 0.16155 1.00000
  Tm5 Tm 0.50000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50000 0.00000 0.83845 1.00000
  Tm7 Tm 0.00000 0.50000 0.16155 1.00000
  Tm8 Tm 0.00000 0.50000 0.50000 1.00000
  Tm9 Tm 0.00000 0.50000 0.83845 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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