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Y2Sc5Sb3H2

Alexandria ALEX

Alex-ID: agm006390002 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Sc5Sb3H2
Alex-ID
agm006390002
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.48
ų
Cell a
13.3005
Å
Cell b
13.3005
Å
Cell c
13.3005
Å
α angle
161.23
°
β angle
161.23
°
γ angle
26.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc5Sb3H2
Y
2.00 · 16.7%
Sc
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.7540
eV/atom
Corrected total energy
-72.4781
eV
Raw total energy
-72.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.3783
Total magnetisation
2.0311
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

YScSb Sc2Sb ScH2

Computed at

2024-05-04 01:54:37.328756

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: agm006390002).

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 agm006390002
data_agm006390002
_cell_length_a     13.30052
_cell_length_b     13.30052
_cell_length_c     13.30052
_cell_angle_alpha  161.23179
_cell_angle_beta   161.23179
_cell_angle_gamma  26.66371
_cell_volume       243.47552
_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 0.70573 0.70573 0.00000 1.00000
  Y2 Y 0.29427 0.29427 0.00000 1.00000
  Sc1 Sc 0.58966 0.08966 0.50000 1.00000
  Sc2 Sc 0.41034 0.91034 0.50000 1.00000
  Sc3 Sc 0.08966 0.58966 0.50000 1.00000
  Sc4 Sc 0.91034 0.41034 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17358 0.17358 0.00000 1.00000
  Sb2 Sb 0.82642 0.82642 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41993 0.41993 0.00000 1.00000
  H2 H 0.58007 0.58007 0.00000 1.00000
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