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ErU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960052 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
ErU(PbS3)2
Alex-ID
agm004960052
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
512.46
ų
Cell a
6.9144
Å
Cell b
7.3644
Å
Cell c
10.0645
Å
α angle
90.00
°
β angle
89.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErU(PbS3)2
Er
2.00 · 10.0%
U
2.00 · 10.0%
Pb
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.5567
eV/atom
Corrected total energy
-127.1994
eV
Raw total energy
-119.2379
eV

Electronic Structure

Indirect band gap
0.4387
eV
Direct band gap
0.4687
eV
DOS at Fermi level
0.9966
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

U(PbS2)3 US2 Er2S3 PbS

Computed at

2022-08-02 22:49:16.936906

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: agm004960052).

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 agm004960052
data_agm004960052
_cell_length_a     6.91444
_cell_length_b     7.36439
_cell_length_c     10.06449
_cell_angle_alpha  90.00000
_cell_angle_beta   89.33391
_cell_angle_gamma  90.00000
_cell_volume       512.45582
_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
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.02449 0.92582 0.25577 1.00000
  Pb2 Pb 0.52449 0.57418 0.75577 1.00000
  Pb3 Pb 0.97551 0.07418 0.74423 1.00000
  Pb4 Pb 0.47551 0.42582 0.24423 1.00000
  S1 S 0.30855 0.68873 0.05669 1.00000
  S2 S 0.80855 0.81127 0.55669 1.00000
  S3 S 0.69145 0.31127 0.94331 1.00000
  S4 S 0.19145 0.18873 0.44331 1.00000
  S5 S 0.31743 0.69903 0.43652 1.00000
  S6 S 0.81743 0.80097 0.93652 1.00000
  S7 S 0.68257 0.30097 0.56348 1.00000
  S8 S 0.18257 0.19903 0.06348 1.00000
  S9 S 0.87903 0.53434 0.24640 1.00000
  S10 S 0.37903 0.96566 0.74640 1.00000
  S11 S 0.12097 0.46566 0.75360 1.00000
  S12 S 0.62097 0.03434 0.25360 1.00000
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