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Pm(U4Sb3)2

Alexandria ALEX

Alex-ID: agm072218653 · Space group: P-1 (#2)

Basic Information

Formula
Pm(U4Sb3)2
Alex-ID
agm072218653
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.48
ų
Cell a
7.0844
Å
Cell b
8.4453
Å
Cell c
8.1642
Å
α angle
91.85
°
β angle
112.83
°
γ angle
116.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(U4Sb3)2
Pm
1.00 · 6.7%
U
8.00 · 53.3%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-121.9897
eV
Raw total energy
-121.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
27.0465
Total magnetisation
0.0564
μB

Additional Information

Prototype ID

AB6C8_69_spg148

Decomposition

U2Sb U4Sb5 PmSb

Computed at

2024-10-11 14:06:26.915944

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: agm072218653).

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 agm072218653
data_agm072218653
_cell_length_a     7.08441
_cell_length_b     8.44529
_cell_length_c     8.16425
_cell_angle_alpha  91.84879
_cell_angle_beta   112.82725
_cell_angle_gamma  116.43950
_cell_volume       390.48395
_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 0.00000 0.00000 1.00000
  U1 U 0.90837 0.27789 0.50658 1.00000
  U2 U 0.09163 0.72211 0.49342 1.00000
  U3 U 0.45560 0.08230 0.38270 1.00000
  U4 U 0.58246 0.71636 0.41345 1.00000
  U5 U 0.19170 0.39946 0.34708 1.00000
  U6 U 0.54440 0.91770 0.61730 1.00000
  U7 U 0.41754 0.28364 0.58655 1.00000
  U8 U 0.80830 0.60054 0.65292 1.00000
  Sb1 Sb 0.12472 0.69767 0.10885 1.00000
  Sb2 Sb 0.92749 0.97209 0.26236 1.00000
  Sb3 Sb 0.59393 0.40852 0.20498 1.00000
  Sb4 Sb 0.87528 0.30233 0.89115 1.00000
  Sb5 Sb 0.07251 0.02791 0.73764 1.00000
  Sb6 Sb 0.40607 0.59148 0.79502 1.00000
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