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SmDy3(ThP2)4

Alexandria ALEX

Alex-ID: agm044008154 · Space group: R-3m (#166)

Basic Information

Formula
SmDy3(ThP2)4
Alex-ID
agm044008154
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.73
ų
Cell a
8.1556
Å
Cell b
8.1556
Å
Cell c
8.1556
Å
α angle
60.36
°
β angle
60.36
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3(ThP2)4
Sm
1.00 · 6.3%
Dy
3.00 · 18.8%
Th
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.5815
eV/atom
Corrected total energy
-116.8072
eV
Raw total energy
-116.8072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm2ThP3 SmTh4P5 Dy3ThP4

Computed at

2025-04-01 16:58:51

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: agm044008154).

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 agm044008154
data_agm044008154
_cell_length_a     8.15563
_cell_length_b     8.15563
_cell_length_c     8.15563
_cell_angle_alpha  60.36267
_cell_angle_beta   60.36267
_cell_angle_gamma  60.36267
_cell_volume       386.72850
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.00000 1.00000
  P1 P 0.75023 0.25426 0.75023 1.00000
  P2 P 0.25426 0.75023 0.75023 1.00000
  P3 P 0.74776 0.74776 0.74776 1.00000
  P4 P 0.75023 0.75023 0.25426 1.00000
  P5 P 0.24977 0.24977 0.74574 1.00000
  P6 P 0.25224 0.25224 0.25224 1.00000
  P7 P 0.74574 0.24977 0.24977 1.00000
  P8 P 0.24977 0.74574 0.24977 1.00000
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