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Sm3Dy2PaAs6

Alexandria ALEX

Alex-ID: agm034098520 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy2PaAs6
Alex-ID
agm034098520
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.05
ų
Cell a
9.2950
Å
Cell b
9.2950
Å
Cell c
8.3215
Å
α angle
76.89
°
β angle
103.11
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2PaAs6
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.4607
eV/atom
Corrected total energy
-78.3024
eV
Raw total energy
-78.3024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.7494
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy5PaAs6 Sm5PaAs6

Computed at

2025-01-22 06:27:37

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: agm034098520).

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 agm034098520
data_agm034098520
_cell_length_a     9.29503
_cell_length_b     9.29503
_cell_length_c     8.32151
_cell_angle_alpha  76.89369
_cell_angle_beta   103.10631
_cell_angle_gamma  154.13392
_cell_volume       305.05224
_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 0.16844 0.83156 0.33041 1.00000
  Sm3 Sm 0.83156 0.16844 0.66959 1.00000
  Dy1 Dy 0.16806 0.83194 0.83737 1.00000
  Dy2 Dy 0.83194 0.16806 0.16263 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.66266 0.33734 0.58478 1.00000
  As2 As 0.33215 0.66785 0.91988 1.00000
  As3 As 0.33734 0.66266 0.41522 1.00000
  As4 As 0.99882 0.00118 0.25791 1.00000
  As5 As 0.00118 0.99882 0.74209 1.00000
  As6 As 0.66785 0.33215 0.08012 1.00000
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