Navigation

HEAS Data Platform · Materials Science Database

Sm3Y(ThP3)2

Alexandria ALEX

Alex-ID: agm033282571 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Y(ThP3)2
Alex-ID
agm033282571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.75
ų
Cell a
9.1693
Å
Cell b
9.1693
Å
Cell c
8.2085
Å
α angle
77.24
°
β angle
102.76
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y(ThP3)2
Sm
3.00 · 25.0%
Y
1.00 · 8.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5938
eV/atom
Corrected total energy
-87.0627
eV
Raw total energy
-87.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.7670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

SmTh4P5 Y3ThP4 Sm2ThP3

Computed at

2025-01-21 18:47:36

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: agm033282571).

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 agm033282571
data_agm033282571
_cell_length_a     9.16926
_cell_length_b     9.16926
_cell_length_c     8.20848
_cell_angle_alpha  77.24237
_cell_angle_beta   102.75763
_cell_angle_gamma  154.08701
_cell_volume       293.74625
_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 0.00000 1.00000
  Sm2 Sm 0.83443 0.16557 0.16578 1.00000
  Sm3 Sm 0.16557 0.83443 0.83422 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.16568 0.83432 0.33156 1.00000
  Th2 Th 0.83432 0.16568 0.66844 1.00000
  P1 P 0.33454 0.66546 0.41739 1.00000
  P2 P 0.33338 0.66662 0.91616 1.00000
  P3 P 0.66546 0.33454 0.58261 1.00000
  P4 P 0.99958 0.00042 0.74546 1.00000
  P5 P 0.00042 0.99958 0.25454 1.00000
  P6 P 0.66662 0.33338 0.08384 1.00000
Get direct link