Navigation

HEAS Data Platform · Materials Science Database

YTh3As4

Alexandria ALEX

Alex-ID: agm030759577 · Space group: Cmmm (#65)

Basic Information

Formula
YTh3As4
Alex-ID
agm030759577
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.22
ų
Cell a
7.3160
Å
Cell b
7.3160
Å
Cell c
4.2228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh3As4
Y
1.00 · 12.5%
Th
3.00 · 37.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.4330
eV/atom
Corrected total energy
-58.7919
eV
Raw total energy
-58.7919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1506_spg10

Decomposition

YTh4As5 Y3ThAs4

Computed at

2025-02-04 07:21:52

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: agm030759577).

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 agm030759577
data_agm030759577
_cell_length_a     7.31603
_cell_length_b     7.31603
_cell_length_c     4.22278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.37451
_cell_volume       213.22193
_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 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  As1 As 0.24523 0.24523 0.00000 1.00000
  As2 As 0.75477 0.75477 0.00000 1.00000
  As3 As 0.75281 0.24719 0.50000 1.00000
  As4 As 0.24719 0.75281 0.50000 1.00000
Get direct link