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SmDy(PO4)2

Alexandria ALEX

Alex-ID: agm061845404 · Space group: I-4m2 (#119)

Basic Information

Formula
SmDy(PO4)2
Alex-ID
agm061845404
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
151.34
ų
Cell a
5.8392
Å
Cell b
5.8392
Å
Cell c
5.8392
Å
α angle
105.91
°
β angle
105.91
°
γ angle
116.85
°

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
0.0037
eV/atom
Formation energy
-3.4859
eV/atom
Corrected total energy
-101.6432
eV
Raw total energy
-96.0249
eV

Electronic Structure

Indirect band gap
5.8062
eV
Direct band gap
5.8062
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_111_spg119

Decomposition

DyPO4 SmPO4

Computed at

2024-10-28 15:22:38

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: agm061845404).

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 agm061845404
data_agm061845404
_cell_length_a     5.83923
_cell_length_b     5.83923
_cell_length_c     5.83923
_cell_angle_alpha  105.91310
_cell_angle_beta   105.91310
_cell_angle_gamma  116.84907
_cell_volume       151.33601
_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 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  O1 O 0.98838 0.15999 0.82839 1.00000
  O2 O 0.40636 0.08107 0.67471 1.00000
  O3 O 0.40636 0.73165 0.32529 1.00000
  O4 O 0.33160 0.15999 0.17161 1.00000
  O5 O 0.26835 0.59364 0.67471 1.00000
  O6 O 0.84001 0.66840 0.82839 1.00000
  O7 O 0.84001 0.01162 0.17161 1.00000
  O8 O 0.91893 0.59364 0.32529 1.00000
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