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Y2Ho2TmSc2

Alexandria ALEX

Alex-ID: agm017997106 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho2TmSc2
Alex-ID
agm017997106
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.68
ų
Cell a
8.2840
Å
Cell b
8.2840
Å
Cell c
8.4587
Å
α angle
61.43
°
β angle
118.57
°
γ angle
155.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2TmSc2
Y
2.00 · 28.6%
Ho
2.00 · 28.6%
Tm
1.00 · 14.3%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-39.0263
eV
Raw total energy
-39.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9536
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

HoTm2 Ho7Tm2 Y5Ho Sc

Computed at

2025-06-27 09:09:15

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: agm017997106).

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 agm017997106
data_agm017997106
_cell_length_a     8.28402
_cell_length_b     8.28402
_cell_length_c     8.45871
_cell_angle_alpha  61.42777
_cell_angle_beta   118.57223
_cell_angle_gamma  155.90866
_cell_volume       206.68069
_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 0.63639 0.36361 0.82349 1.00000
  Y2 Y 0.36361 0.63639 0.17651 1.00000
  Ho1 Ho 0.70354 0.29646 0.29668 1.00000
  Ho2 Ho 0.29646 0.70354 0.70332 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.06962 0.93038 0.43148 1.00000
  Sc2 Sc 0.93038 0.06962 0.56852 1.00000
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