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YTh3Ni2

Alexandria ALEX

Alex-ID: agm012212693 · Space group: C2/m (#12)

Basic Information

Formula
YTh3Ni2
Alex-ID
agm012212693
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.13
ų
Cell a
8.2672
Å
Cell b
8.2672
Å
Cell c
11.8127
Å
α angle
55.40
°
β angle
124.60
°
γ angle
152.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh3Ni2
Y
2.00 · 16.7%
Th
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-83.6857
eV
Raw total energy
-83.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.2726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Th7Ni3 YThNi2 Y3Ni

Computed at

2025-04-14 05:14:39

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: agm012212693).

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 agm012212693
data_agm012212693
_cell_length_a     8.26715
_cell_length_b     8.26715
_cell_length_c     11.81271
_cell_angle_alpha  55.40217
_cell_angle_beta   124.59783
_cell_angle_gamma  152.02310
_cell_volume       307.12561
_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 0.84862 0.15138 0.25649 1.00000
  Y2 Y 0.15138 0.84862 0.74351 1.00000
  Th1 Th 0.15065 0.84935 0.24192 1.00000
  Th2 Th 0.84935 0.15065 0.75808 1.00000
  Th3 Th 0.41614 0.58386 0.05853 1.00000
  Th4 Th 0.58386 0.41614 0.94147 1.00000
  Th5 Th 0.58454 0.41546 0.44662 1.00000
  Th6 Th 0.41546 0.58454 0.55338 1.00000
  Ni1 Ni 0.22868 0.77132 0.05021 1.00000
  Ni2 Ni 0.77132 0.22868 0.94979 1.00000
  Ni3 Ni 0.76851 0.23149 0.44495 1.00000
  Ni4 Ni 0.23149 0.76851 0.55505 1.00000
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