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Pm2UCuS5

Alexandria ALEX

Alex-ID: agm005157953 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2UCuS5
Alex-ID
agm005157953
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
381.16
ų
Cell a
3.8546
Å
Cell b
8.4553
Å
Cell c
12.0111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2UCuS5
Pm
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-1.9100
eV/atom
Corrected total energy
-125.5540
eV
Raw total energy
-118.9194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
13.9309
Total magnetisation
5.0208
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Pm2US5 Cu

Computed at

2023-01-19 13:53:18.591115

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: agm005157953).

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 agm005157953
data_agm005157953
_cell_length_a     3.85456
_cell_length_b     8.45531
_cell_length_c     12.01110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17568
_cell_volume       381.15517
_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 0.88346 0.76692 0.84625 1.00000
  Pm2 Pm 0.11473 0.22947 0.69260 1.00000
  Pm3 Pm 0.11654 0.23308 0.34625 1.00000
  Pm4 Pm 0.88527 0.77053 0.19260 1.00000
  U1 U 0.81976 0.63952 0.52757 1.00000
  U2 U 0.18024 0.36048 0.02757 1.00000
  Cu1 Cu 0.54877 0.09753 0.92065 1.00000
  Cu2 Cu 0.45123 0.90247 0.42065 1.00000
  S1 S 0.34562 0.69124 0.02032 1.00000
  S2 S 0.68504 0.37007 0.86269 1.00000
  S3 S 0.49221 0.98442 0.74973 1.00000
  S4 S 0.30033 0.60066 0.68913 1.00000
  S5 S 0.98227 0.96455 0.51502 1.00000
  S6 S 0.65438 0.30876 0.52032 1.00000
  S7 S 0.31496 0.62993 0.36269 1.00000
  S8 S 0.50779 0.01558 0.24973 1.00000
  S9 S 0.69967 0.39934 0.18913 1.00000
  S10 S 0.01773 0.03545 0.01502 1.00000
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