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PrDy2TmSb4

Alexandria ALEX

Alex-ID: agm039740872 · Space group: P2/m (#10)

Basic Information

Formula
PrDy2TmSb4
Alex-ID
agm039740872
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
244.02
ų
Cell a
7.6540
Å
Cell b
4.4216
Å
Cell c
7.6491
Å
α angle
90.00
°
β angle
109.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2TmSb4
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%
Tm
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.1194
eV/atom
Corrected total energy
-43.9075
eV
Raw total energy
-43.9075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
1.0635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Dy3TmSb4 DyTm3Sb4 PrSb

Computed at

2025-07-01 10:16:05

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: agm039740872).

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 agm039740872
data_agm039740872
_cell_length_a     7.65396
_cell_length_b     4.42165
_cell_length_c     7.64908
_cell_angle_alpha  90.00000
_cell_angle_beta   109.49902
_cell_angle_gamma  90.00000
_cell_volume       244.02173
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.25628 0.50000 0.25854 1.00000
  Sb2 Sb 0.74372 0.50000 0.74146 1.00000
  Sb3 Sb 0.74854 0.00000 0.25594 1.00000
  Sb4 Sb 0.25146 0.00000 0.74406 1.00000
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