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Pr2DyTmSb4

Alexandria ALEX

Alex-ID: agm004843552 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr2DyTmSb4
Alex-ID
agm004843552
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
251.06
ų
Cell a
4.4657
Å
Cell b
7.7302
Å
Cell c
7.7159
Å
α angle
109.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyTmSb4
Pr
2.00 · 25.0%
Dy
1.00 · 12.5%
Tm
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.1387
eV/atom
Corrected total energy
-44.2419
eV
Raw total energy
-44.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
1.0644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Dy3TmSb4 DyTm3Sb4 PrSb

Computed at

2022-07-19 16:54:09.986765

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: agm004843552).

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 agm004843552
data_agm004843552
_cell_length_a     4.46571
_cell_length_b     7.73018
_cell_length_c     7.71588
_cell_angle_alpha  109.51389
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.05860
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.24403 0.23663 1.00000
  Sb2 Sb 0.50000 0.75597 0.76337 1.00000
  Sb3 Sb 0.00000 0.25253 0.76211 1.00000
  Sb4 Sb 0.00000 0.74747 0.23789 1.00000
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