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Y2Tm4Sc5

Alexandria ALEX

Alex-ID: agm005676436 · Space group: C2/m (#12)

Basic Information

Formula
Y2Tm4Sc5
Alex-ID
agm005676436
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.37
ų
Cell a
3.5611
Å
Cell b
8.4850
Å
Cell c
11.7224
Å
α angle
117.90
°
β angle
98.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm4Sc5
Y
2.00 · 18.2%
Tm
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
0.0564
eV/atom
Corrected total energy
-61.8494
eV
Raw total energy
-61.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9462
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

YTm2 Sc

Computed at

2023-06-24 08:48:52.508246

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: agm005676436).

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 agm005676436
data_agm005676436
_cell_length_a     3.56107
_cell_length_b     8.48497
_cell_length_c     11.72242
_cell_angle_alpha  117.90062
_cell_angle_beta   98.73657
_cell_angle_gamma  90.00000
_cell_volume       308.36988
_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 0.61387 0.75067 0.22773 1.00000
  Y2 Y 0.38613 0.24933 0.77227 1.00000
  Tm1 Tm 0.67977 0.45837 0.35954 1.00000
  Tm2 Tm 0.03326 0.34767 0.06652 1.00000
  Tm3 Tm 0.32023 0.54163 0.64046 1.00000
  Tm4 Tm 0.96674 0.65233 0.93348 1.00000
  Sc1 Sc 0.11988 0.08756 0.23977 1.00000
  Sc2 Sc 0.88012 0.91244 0.76023 1.00000
  Sc3 Sc 0.25416 0.84422 0.50833 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.74584 0.15578 0.49167 1.00000
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