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SrPm(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787626 · Space group: I-42m (#121)

Basic Information

Formula
SrPm(CuSe2)2
Alex-ID
agm004787626
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
197.79
ų
Cell a
7.0046
Å
Cell b
6.3864
Å
Cell c
6.3864
Å
α angle
66.51
°
β angle
56.74
°
γ angle
56.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPm(CuSe2)2
Sr
1.00 · 12.5%
Pm
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-1.0137
eV/atom
Corrected total energy
-36.8321
eV
Raw total energy
-36.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

SrPmCuSe3 CuSe

Computed at

2022-07-13 14:34:39.647182

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: agm004787626).

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 agm004787626
data_agm004787626
_cell_length_a     7.00455
_cell_length_b     6.38640
_cell_length_c     6.38640
_cell_angle_alpha  66.51079
_cell_angle_beta   56.73877
_cell_angle_gamma  56.73877
_cell_volume       197.78906
_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 0.00000 0.00000 1.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.25040 0.24960 0.24960 1.00000
  Cu2 Cu 0.74960 0.75040 0.75040 1.00000
  Se1 Se 0.49910 0.04219 0.50103 1.00000
  Se2 Se 0.04231 0.95781 0.49897 1.00000
  Se3 Se 0.95769 0.50103 0.04219 1.00000
  Se4 Se 0.50090 0.49897 0.95781 1.00000
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