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SmY3(ThP3)2

Alexandria ALEX

Alex-ID: agm033842540 · Space group: C2/m (#12)

Basic Information

Formula
SmY3(ThP3)2
Alex-ID
agm033842540
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.98
ų
Cell a
9.1075
Å
Cell b
9.1075
Å
Cell c
8.1252
Å
α angle
77.16
°
β angle
102.84
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3(ThP3)2
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6052
eV/atom
Corrected total energy
-90.6793
eV
Raw total energy
-90.6793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
3.3088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

SmTh4P5 Y3ThP4 Sm2ThP3

Computed at

2025-03-07 06:33:48

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: agm033842540).

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 agm033842540
data_agm033842540
_cell_length_a     9.10748
_cell_length_b     9.10748
_cell_length_c     8.12519
_cell_angle_alpha  77.16361
_cell_angle_beta   102.83639
_cell_angle_gamma  154.06634
_cell_volume       286.97837
_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 0.83339 0.16661 0.16523 1.00000
  Y3 Y 0.16661 0.83339 0.83477 1.00000
  Th1 Th 0.16493 0.83507 0.32938 1.00000
  Th2 Th 0.83507 0.16493 0.67062 1.00000
  P1 P 0.33290 0.66710 0.41303 1.00000
  P2 P 0.33357 0.66643 0.92145 1.00000
  P3 P 0.66710 0.33290 0.58697 1.00000
  P4 P 0.00165 0.99835 0.75487 1.00000
  P5 P 0.99835 0.00165 0.24513 1.00000
  P6 P 0.66643 0.33357 0.07855 1.00000
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