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YTh2(MgAu2)3

Alexandria ALEX

Alex-ID: agm040457232 · Space group: C2/m (#12)

Basic Information

Formula
YTh2(MgAu2)3
Alex-ID
agm040457232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.39
ų
Cell a
8.5015
Å
Cell b
8.5015
Å
Cell c
5.1063
Å
α angle
74.17
°
β angle
105.83
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2(MgAu2)3
Y
1.00 · 8.3%
Th
2.00 · 16.7%
Mg
3.00 · 25.0%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-54.2131
eV
Raw total energy
-54.2131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ThMgAu2 YMgAu2

Computed at

2025-01-04 12:51:43

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: agm040457232).

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 agm040457232
data_agm040457232
_cell_length_a     8.50147
_cell_length_b     8.50147
_cell_length_c     5.10628
_cell_angle_alpha  74.16704
_cell_angle_beta   105.83296
_cell_angle_gamma  59.67513
_cell_volume       266.39381
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33294 0.33294 0.00000 1.00000
  Th2 Th 0.66706 0.66706 0.00000 1.00000
  Mg1 Mg 0.16496 0.16496 0.50000 1.00000
  Mg2 Mg 0.83504 0.83504 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.90860 0.42003 0.72028 1.00000
  Au2 Au 0.76401 0.23599 0.29223 1.00000
  Au3 Au 0.09140 0.57997 0.27972 1.00000
  Au4 Au 0.57997 0.09140 0.72028 1.00000
  Au5 Au 0.23599 0.76401 0.70777 1.00000
  Au6 Au 0.42003 0.90860 0.27972 1.00000
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