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DySb2P2Pd7

Alexandria ALEX

Alex-ID: agm004593733 · Space group: C2/m (#12)

Basic Information

Formula
DySb2P2Pd7
Alex-ID
agm004593733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.00
ų
Cell a
4.5232
Å
Cell b
4.5232
Å
Cell c
11.3317
Å
α angle
88.20
°
β angle
88.20
°
γ angle
100.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySb2P2Pd7
Dy
1.00 · 8.3%
Sb
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.5176
eV/atom
Corrected total energy
-66.2294
eV
Raw total energy
-66.2294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

Dy3P4Pd7 Dy2(P2Pd7)3 Dy6P13Pd20 Sb8Pd11

Computed at

2022-06-26 04:11:52.767134

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: agm004593733).

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 agm004593733
data_agm004593733
_cell_length_a     4.52323
_cell_length_b     4.52323
_cell_length_c     11.33174
_cell_angle_alpha  88.20432
_cell_angle_beta   88.20432
_cell_angle_gamma  100.07666
_cell_volume       227.99527
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.85020 0.85020 0.38435 1.00000
  Sb2 Sb 0.14980 0.14980 0.61565 1.00000
  P1 P 0.68975 0.68975 0.81400 1.00000
  P2 P 0.31025 0.31025 0.18600 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.34968 0.34968 0.39749 1.00000
  Pd3 Pd 0.65032 0.65032 0.60251 1.00000
  Pd4 Pd 0.83802 0.43310 0.21467 1.00000
  Pd5 Pd 0.43310 0.83802 0.21467 1.00000
  Pd6 Pd 0.56690 0.16198 0.78533 1.00000
  Pd7 Pd 0.16198 0.56690 0.78533 1.00000
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