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Pr3Dy2TmSb6

Alexandria ALEX

Alex-ID: agm033017349 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy2TmSb6
Alex-ID
agm033017349
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.31
ų
Cell a
9.9868
Å
Cell b
9.9868
Å
Cell c
8.9239
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2TmSb6
Pr
3.00 · 25.0%
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.1428
eV/atom
Corrected total energy
-66.4786
eV
Raw total energy
-66.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.5910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_381_spg12

Decomposition

Dy3TmSb4 DyTm3Sb4 PrSb

Computed at

2025-03-02 02:29:05

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: agm033017349).

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 agm033017349
data_agm033017349
_cell_length_a     9.98679
_cell_length_b     9.98679
_cell_length_c     8.92391
_cell_angle_alpha  76.94124
_cell_angle_beta   103.05876
_cell_angle_gamma  154.16420
_cell_volume       377.30594
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.83566 0.16434 0.66918 1.00000
  Pr3 Pr 0.16434 0.83566 0.33082 1.00000
  Dy1 Dy 0.16927 0.83073 0.83479 1.00000
  Dy2 Dy 0.83073 0.16927 0.16521 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33500 0.66500 0.92561 1.00000
  Sb2 Sb 0.33237 0.66763 0.40896 1.00000
  Sb3 Sb 0.66500 0.33500 0.07439 1.00000
  Sb4 Sb 0.99561 0.00439 0.23765 1.00000
  Sb5 Sb 0.00439 0.99561 0.76235 1.00000
  Sb6 Sb 0.66763 0.33237 0.59104 1.00000
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