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SmDy(PO4)2

Alexandria ALEX

Alex-ID: agm068147809 · Space group: C2 (#5)

Basic Information

Formula
SmDy(PO4)2
Alex-ID
agm068147809
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
152.21
ų
Cell a
4.5438
Å
Cell b
4.5438
Å
Cell c
7.9623
Å
α angle
89.44
°
β angle
90.56
°
γ angle
112.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(PO4)2
Sm
1.00 · 8.3%
Dy
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-3.4477
eV/atom
Corrected total energy
-101.1847
eV
Raw total energy
-95.5663
eV

Electronic Structure

Indirect band gap
5.5724
eV
Direct band gap
5.7358
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

DyPO4 SmPO4

Computed at

2024-10-28 15:25:30

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: agm068147809).

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 agm068147809
data_agm068147809
_cell_length_a     4.54379
_cell_length_b     4.54379
_cell_length_c     7.96232
_cell_angle_alpha  89.44351
_cell_angle_beta   90.55649
_cell_angle_gamma  112.18834
_cell_volume       152.20605
_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 0.93814 0.93814 0.50000 1.00000
  Dy1 Dy 0.93588 0.93588 0.00000 1.00000
  P1 P 0.61706 0.39016 0.75456 1.00000
  P2 P 0.39016 0.61706 0.24544 1.00000
  O1 O 0.14744 0.27018 0.24254 1.00000
  O2 O 0.80167 0.36718 0.91584 1.00000
  O3 O 0.78238 0.36634 0.58770 1.00000
  O4 O 0.36634 0.78238 0.41230 1.00000
  O5 O 0.36718 0.80167 0.08416 1.00000
  O6 O 0.74247 0.64107 0.24526 1.00000
  O7 O 0.27018 0.14744 0.75746 1.00000
  O8 O 0.64107 0.74247 0.75474 1.00000
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