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HEAS Data Platform · Materials Science Database

YTh5As6

Alexandria ALEX

Alex-ID: agm034783724 · Space group: C2/m (#12)

Basic Information

Formula
YTh5As6
Alex-ID
agm034783724
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.26
ų
Cell a
9.4673
Å
Cell b
9.4673
Å
Cell c
8.4676
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh5As6
Y
1.00 · 8.3%
Th
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.4199
eV/atom
Corrected total energy
-88.5115
eV
Raw total energy
-88.5115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

YTh4As5 ThAs

Computed at

2025-01-20 11:46:55

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: agm034783724).

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 agm034783724
data_agm034783724
_cell_length_a     9.46730
_cell_length_b     9.46730
_cell_length_c     8.46764
_cell_angle_alpha  77.10993
_cell_angle_beta   102.89007
_cell_angle_gamma  154.13866
_cell_volume       322.26255
_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 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83309 0.16691 0.16631 1.00000
  Th3 Th 0.16691 0.83309 0.83369 1.00000
  Th4 Th 0.83394 0.16606 0.66738 1.00000
  Th5 Th 0.16606 0.83394 0.33262 1.00000
  As1 As 0.33594 0.66406 0.91829 1.00000
  As2 As 0.66643 0.33357 0.58342 1.00000
  As3 As 0.66406 0.33594 0.08171 1.00000
  As4 As 0.99952 0.00048 0.24460 1.00000
  As5 As 0.00048 0.99952 0.75540 1.00000
  As6 As 0.33357 0.66643 0.41658 1.00000
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