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SrPmCuS3

Alexandria ALEX

Alex-ID: agm061105345 · Space group: Cmcm (#63)

Basic Information

Formula
SrPmCuS3
Alex-ID
agm061105345
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.76
ų
Cell a
6.8451
Å
Cell b
6.8451
Å
Cell c
10.5353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPmCuS3
Sr
2.00 · 16.7%
Pm
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9906
eV/atom
Corrected total energy
-69.8515
eV
Raw total energy
-65.8707
eV

Electronic Structure

Indirect band gap
1.2396
eV
Direct band gap
1.4210
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

SrPmCuS3

Computed at

2024-11-27 11:21:39.093720

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: agm061105345).

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 agm061105345
data_agm061105345
_cell_length_a     6.84509
_cell_length_b     6.84509
_cell_length_c     10.53533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.03860
_cell_volume       275.76183
_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
  Sr1 Sr 0.75026 0.24974 0.75000 1.00000
  Sr2 Sr 0.24974 0.75026 0.25000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.02629 0.97371 0.75000 1.00000
  Cu2 Cu 0.97371 0.02629 0.25000 1.00000
  S1 S 0.86195 0.13805 0.42344 1.00000
  S2 S 0.13805 0.86195 0.57656 1.00000
  S3 S 0.13805 0.86195 0.92344 1.00000
  S4 S 0.86195 0.13805 0.07656 1.00000
  S5 S 0.42197 0.57803 0.75000 1.00000
  S6 S 0.57803 0.42197 0.25000 1.00000
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