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PmNd3(DySb2)4

Alexandria ALEX

Alex-ID: agm058917225 · Space group: R-3m (#166)

Basic Information

Formula
PmNd3(DySb2)4
Alex-ID
agm058917225
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
499.02
ų
Cell a
8.9004
Å
Cell b
8.9004
Å
Cell c
8.9004
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3(DySb2)4
Pm
1.00 · 6.3%
Nd
3.00 · 18.8%
Dy
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.1563
eV/atom
Corrected total energy
-88.9621
eV
Raw total energy
-88.9621
eV

Electronic Structure

Indirect band gap
0.0115
eV
Direct band gap
0.0115
eV
DOS at Fermi level
2.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

PmNd3Sb4 DySb

Computed at

2025-01-16 02:57:30

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: agm058917225).

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 agm058917225
data_agm058917225
_cell_length_a     8.90035
_cell_length_b     8.90035
_cell_length_c     8.90035
_cell_angle_alpha  60.04171
_cell_angle_beta   60.04171
_cell_angle_gamma  60.04171
_cell_volume       499.01855
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75367 0.25236 0.25236 1.00000
  Sb2 Sb 0.25236 0.75367 0.25236 1.00000
  Sb3 Sb 0.24697 0.24697 0.24697 1.00000
  Sb4 Sb 0.25236 0.25236 0.75367 1.00000
  Sb5 Sb 0.74764 0.74764 0.24633 1.00000
  Sb6 Sb 0.75303 0.75303 0.75303 1.00000
  Sb7 Sb 0.74764 0.24633 0.74764 1.00000
  Sb8 Sb 0.24633 0.74764 0.74764 1.00000
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