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Y3ThSc2

Alexandria ALEX

Alex-ID: agm005691882 · Space group: P-1 (#2)

Basic Information

Formula
Y3ThSc2
Alex-ID
agm005691882
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
355.62
ų
Cell a
6.0145
Å
Cell b
5.9978
Å
Cell c
10.4724
Å
α angle
72.66
°
β angle
95.49
°
γ angle
99.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ThSc2
Y
6.00 · 50.0%
Th
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0533
eV/atom
Corrected total energy
-78.3102
eV
Raw total energy
-78.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
18.7545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2538_spg2

Decomposition

Y Y2Th Sc

Computed at

2023-08-24 18:48:40.381731

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: agm005691882).

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 agm005691882
data_agm005691882
_cell_length_a     6.01453
_cell_length_b     5.99781
_cell_length_c     10.47237
_cell_angle_alpha  72.66464
_cell_angle_beta   95.48502
_cell_angle_gamma  99.08688
_cell_volume       355.62266
_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 0.37151 0.54178 0.20735 1.00000
  Y2 Y 0.62849 0.45822 0.79265 1.00000
  Y3 Y 0.86660 0.71442 0.04204 1.00000
  Y4 Y 0.36559 0.19968 0.54485 1.00000
  Y5 Y 0.63441 0.80032 0.45515 1.00000
  Y6 Y 0.13340 0.28558 0.95796 1.00000
  Th1 Th 0.88083 0.04340 0.70819 1.00000
  Th2 Th 0.11917 0.95660 0.29181 1.00000
  Sc1 Sc 0.12040 0.62536 0.62295 1.00000
  Sc2 Sc 0.62616 0.12336 0.12976 1.00000
  Sc3 Sc 0.37384 0.87664 0.87024 1.00000
  Sc4 Sc 0.87960 0.37464 0.37705 1.00000
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