Navigation

HEAS Data Platform · Materials Science Database

SmY3(ThAs3)2

Alexandria ALEX

Alex-ID: agm033659084 · Space group: C2/m (#12)

Basic Information

Formula
SmY3(ThAs3)2
Alex-ID
agm033659084
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.95
ų
Cell a
9.3537
Å
Cell b
9.3537
Å
Cell c
8.3434
Å
α angle
77.16
°
β angle
102.84
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3(ThAs3)2
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.5099
eV/atom
Corrected total energy
-84.9736
eV
Raw total energy
-84.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
3.5627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Sm2ThAs3 SmTh4As5 Y3ThAs4

Computed at

2025-01-20 11:43:20

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: agm033659084).

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 agm033659084
data_agm033659084
_cell_length_a     9.35369
_cell_length_b     9.35369
_cell_length_c     8.34337
_cell_angle_alpha  77.15660
_cell_angle_beta   102.84340
_cell_angle_gamma  154.05494
_cell_volume       310.94997
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83322 0.16678 0.16545 1.00000
  Y3 Y 0.16678 0.83322 0.83455 1.00000
  Th1 Th 0.16485 0.83515 0.32956 1.00000
  Th2 Th 0.83515 0.16485 0.67044 1.00000
  As1 As 0.33305 0.66695 0.41264 1.00000
  As2 As 0.33360 0.66640 0.92207 1.00000
  As3 As 0.66695 0.33305 0.58736 1.00000
  As4 As 0.00198 0.99802 0.75486 1.00000
  As5 As 0.99802 0.00198 0.24514 1.00000
  As6 As 0.66640 0.33360 0.07793 1.00000
Get direct link