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YThSc3

Alexandria ALEX

Alex-ID: agm005756602 · Space group: Cmmm (#65)

Basic Information

Formula
YThSc3
Alex-ID
agm005756602
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
293.47
ų
Cell a
3.4216
Å
Cell b
7.9238
Å
Cell c
11.5997
Å
α angle
86.36
°
β angle
72.88
°
γ angle
77.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThSc3
Y
2.00 · 20.0%
Th
2.00 · 20.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2708
eV/atom
Formation energy
0.2652
eV/atom
Corrected total energy
-63.1077
eV
Raw total energy
-63.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
17.3579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5325_spg11

Decomposition

Y2Th3 Y2Th Sc

Computed at

2023-07-08 03:41:02.538940

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: agm005756602).

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 agm005756602
data_agm005756602
_cell_length_a     3.42159
_cell_length_b     7.92383
_cell_length_c     11.59966
_cell_angle_alpha  86.35684
_cell_angle_beta   72.88405
_cell_angle_gamma  77.53138
_cell_volume       293.47360
_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 0.35986 0.28027 0.50000 1.00000
  Y2 Y 0.64014 0.71973 0.50000 1.00000
  Th1 Th 0.14384 0.71233 0.00000 1.00000
  Th2 Th 0.85616 0.28767 1.00000 1.00000
  Sc1 Sc 0.76471 0.00000 0.23937 1.00000
  Sc2 Sc 0.23529 1.00000 0.76063 1.00000
  Sc3 Sc 0.08321 0.33948 0.24843 1.00000
  Sc4 Sc 0.57731 0.33948 0.75157 1.00000
  Sc5 Sc 0.91679 0.66052 0.75157 1.00000
  Sc6 Sc 0.42269 0.66052 0.24843 1.00000
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