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YTh2As3

Alexandria ALEX

Alex-ID: agm019848321 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
YTh2As3
Alex-ID
agm019848321
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
636.27
ų
Cell a
5.9622
Å
Cell b
8.4377
Å
Cell c
12.6477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2As3
Y
4.00 · 16.7%
Th
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.4511
eV/atom
Corrected total energy
-175.8520
eV
Raw total energy
-175.8520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
10.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

YTh4As5 Y3ThAs4

Computed at

2025-02-22 03:33:45

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: agm019848321).

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 agm019848321
data_agm019848321
_cell_length_a     5.96220
_cell_length_b     8.43765
_cell_length_c     12.64773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       636.26912
_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 0.25000 0.87690 0.08335 1.00000
  Y2 Y 0.25000 0.37690 0.41665 1.00000
  Y3 Y 0.75000 0.62310 0.58335 1.00000
  Y4 Y 0.75000 0.12310 0.91665 1.00000
  Th1 Th 0.25000 0.87526 0.74883 1.00000
  Th2 Th 0.25000 0.37526 0.75117 1.00000
  Th3 Th 0.25000 0.87333 0.41701 1.00000
  Th4 Th 0.25000 0.37333 0.08299 1.00000
  Th5 Th 0.75000 0.62667 0.91701 1.00000
  Th6 Th 0.75000 0.12667 0.58299 1.00000
  Th7 Th 0.75000 0.62474 0.24883 1.00000
  Th8 Th 0.75000 0.12474 0.25117 1.00000
  As1 As 0.25000 0.62085 0.58206 1.00000
  As2 As 0.25000 0.12085 0.91794 1.00000
  As3 As 0.25000 0.62989 0.91909 1.00000
  As4 As 0.25000 0.12989 0.58091 1.00000
  As5 As 0.25000 0.62502 0.24935 1.00000
  As6 As 0.25000 0.12502 0.25065 1.00000
  As7 As 0.75000 0.87498 0.74935 1.00000
  As8 As 0.75000 0.37498 0.75065 1.00000
  As9 As 0.75000 0.87011 0.41909 1.00000
  As10 As 0.75000 0.37011 0.08091 1.00000
  As11 As 0.75000 0.87915 0.08206 1.00000
  As12 As 0.75000 0.37915 0.41794 1.00000
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