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PmPr5Sb6

Alexandria ALEX

Alex-ID: agm034277153 · Space group: C2/m (#12)

Basic Information

Formula
PmPr5Sb6
Alex-ID
agm034277153
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.79
ų
Cell a
10.1612
Å
Cell b
10.1612
Å
Cell c
9.0965
Å
α angle
77.07
°
β angle
77.07
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr5Sb6
Pm
1.00 · 8.3%
Pr
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-67.6881
eV
Raw total energy
-67.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.7350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_264_spg12

Decomposition

PmPr3Sb4 PrSb

Computed at

2024-08-25 00:04:31.318131

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: agm034277153).

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 agm034277153
data_agm034277153
_cell_length_a     10.16123
_cell_length_b     10.16123
_cell_length_c     9.09645
_cell_angle_alpha  77.06556
_cell_angle_beta   77.06556
_cell_angle_gamma  25.86579
_cell_volume       398.79377
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16697 0.16697 0.16648 1.00000
  Pr3 Pr 0.83303 0.83303 0.83352 1.00000
  Pr4 Pr 0.16632 0.16632 0.66715 1.00000
  Pr5 Pr 0.83368 0.83368 0.33285 1.00000
  Sb1 Sb 0.66557 0.66557 0.91740 1.00000
  Sb2 Sb 0.33327 0.33327 0.58327 1.00000
  Sb3 Sb 0.33443 0.33443 0.08260 1.00000
  Sb4 Sb 0.00025 0.00025 0.24715 1.00000
  Sb5 Sb 0.99975 0.99975 0.75285 1.00000
  Sb6 Sb 0.66673 0.66673 0.41673 1.00000
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