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Y(TmSc2)2

Alexandria ALEX

Alex-ID: agm003440468 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(TmSc2)2
Alex-ID
agm003440468
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.65
ų
Cell a
7.9903
Å
Cell b
7.9903
Å
Cell c
6.4491
Å
α angle
128.25
°
β angle
128.28
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TmSc2)2
Y
1.00 · 14.3%
Tm
2.00 · 28.6%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
0.2165
eV/atom
Corrected total energy
-39.2167
eV
Raw total energy
-39.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.4333
Total magnetisation
2.7333
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

YTm2 Sc

Computed at

2022-03-01 03:05:42.257221

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: agm003440468).

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 agm003440468
data_agm003440468
_cell_length_a     7.99035
_cell_length_b     7.99031
_cell_length_c     6.44909
_cell_angle_alpha  128.25331
_cell_angle_beta   128.27835
_cell_angle_gamma  90.01055
_cell_volume       198.64976
_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 0.99992 0.99991 0.99983 1.00000
  Tm1 Tm 0.74987 0.24981 0.50002 1.00000
  Tm2 Tm 0.25025 0.75012 0.50002 1.00000
  Sc1 Sc 0.69298 0.30732 0.00030 1.00000
  Sc2 Sc 0.30707 0.69275 0.99982 1.00000
  Sc3 Sc 0.30739 0.30748 0.00006 1.00000
  Sc4 Sc 0.69253 0.69262 0.99995 1.00000
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