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Pm2Y3PaSb6

Alexandria ALEX

Alex-ID: agm047846889 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y3PaSb6
Alex-ID
agm047846889
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.09
ų
Cell a
7.6590
Å
Cell b
7.6590
Å
Cell c
7.6252
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y3PaSb6
Pm
2.00 · 16.7%
Y
3.00 · 25.0%
Pa
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.0592
eV/atom
Corrected total energy
-75.8343
eV
Raw total energy
-75.8343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.2745
Total magnetisation
0.2654
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Pm5PaSb6 Pa3Sb4 Pa3Sb YSb

Computed at

2025-02-26 05:54:18

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: agm047846889).

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 agm047846889
data_agm047846889
_cell_length_a     7.65904
_cell_length_b     7.65904
_cell_length_c     7.62521
_cell_angle_alpha  80.38462
_cell_angle_beta   99.61538
_cell_angle_gamma  59.99395
_cell_volume       365.09298
_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 0.33419 0.33419 0.00000 1.00000
  Pm2 Pm 0.66581 0.66581 0.00000 1.00000
  Y1 Y 0.16969 0.16969 0.50000 1.00000
  Y2 Y 0.83031 0.83031 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41033 0.91606 0.25260 1.00000
  Sb2 Sb 0.24102 0.75898 0.74655 1.00000
  Sb3 Sb 0.58967 0.08394 0.74740 1.00000
  Sb4 Sb 0.08394 0.58967 0.25260 1.00000
  Sb5 Sb 0.75898 0.24102 0.25345 1.00000
  Sb6 Sb 0.91606 0.41033 0.74740 1.00000
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