Navigation

HEAS Data Platform · Materials Science Database

Pm3Pr2YSb6

Alexandria ALEX

Alex-ID: agm048651203 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Pr2YSb6
Alex-ID
agm048651203
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.53
ų
Cell a
7.7935
Å
Cell b
7.7935
Å
Cell c
7.7947
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr2YSb6
Pm
3.00 · 25.0%
Pr
2.00 · 16.7%
Y
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.1803
eV/atom
Corrected total energy
-69.1803
eV
Raw total energy
-69.1803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2390
eV
DOS at Fermi level
2.1872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmPr3Sb4 Pm3PrSb4 YSb

Computed at

2025-01-25 10:23:08

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: agm048651203).

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 agm048651203
data_agm048651203
_cell_length_a     7.79346
_cell_length_b     7.79346
_cell_length_c     7.79471
_cell_angle_alpha  80.40345
_cell_angle_beta   99.59655
_cell_angle_gamma  59.99573
_cell_volume       386.52620
_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 0.16872 0.16872 0.50000 1.00000
  Pm2 Pm 0.83128 0.83128 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33399 0.33399 0.00000 1.00000
  Pr2 Pr 0.66601 0.66601 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41103 0.91692 0.24987 1.00000
  Sb2 Sb 0.24357 0.75643 0.74810 1.00000
  Sb3 Sb 0.58897 0.08308 0.75013 1.00000
  Sb4 Sb 0.08308 0.58897 0.24987 1.00000
  Sb5 Sb 0.75643 0.24357 0.25190 1.00000
  Sb6 Sb 0.91692 0.41103 0.75013 1.00000
Get direct link