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Sm3Th2ScP6

Alexandria ALEX

Alex-ID: agm004620179 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Th2ScP6
Alex-ID
agm004620179
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.05
ų
Cell a
4.0836
Å
Cell b
8.1404
Å
Cell c
9.1144
Å
α angle
103.21
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Th2ScP6
Sm
3.00 · 25.0%
Th
2.00 · 16.7%
Sc
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.5394
eV/atom
Corrected total energy
-86.2783
eV
Raw total energy
-86.2783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
3.8965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2ThP3 SmTh4P5 ScP

Computed at

2022-06-28 19:24:16.548698

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: agm004620179).

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 agm004620179
data_agm004620179
_cell_length_a     4.08358
_cell_length_b     8.14037
_cell_length_c     9.11442
_cell_angle_alpha  103.21095
_cell_angle_beta   102.94512
_cell_angle_gamma  90.00000
_cell_volume       287.04684
_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 0.83339 0.16535 0.66678 1.00000
  Sm3 Sm 0.16661 0.83465 0.33322 1.00000
  Th1 Th 0.83670 0.67234 0.67340 1.00000
  Th2 Th 0.16330 0.32766 0.32660 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  P1 P 0.33911 0.92128 0.67822 1.00000
  P2 P 0.66712 0.58290 0.33423 1.00000
  P3 P 0.66089 0.07872 0.32178 1.00000
  P4 P 0.99874 0.23565 0.99749 1.00000
  P5 P 0.00126 0.76435 0.00251 1.00000
  P6 P 0.33288 0.41710 0.66577 1.00000
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