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SrCuSb

Alexandria ALEX

Alex-ID: agm003062015 · Space group: P2_1/m (#11)

Basic Information

Formula
SrCuSb
Alex-ID
agm003062015
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
167.49
ų
Cell a
7.2322
Å
Cell b
4.4555
Å
Cell c
5.2307
Å
α angle
89.99
°
β angle
96.41
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuSb
Sr
2.00 · 33.3%
Cu
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.5883
eV/atom
Corrected total energy
-23.4733
eV
Raw total energy
-23.4733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
0.4887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_45_spg11

Decomposition

SrCuSb

Computed at

2015-05-04 22:00:58

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: agm003062015).

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 agm003062015
data_agm003062015
_cell_length_a     7.23224
_cell_length_b     4.45546
_cell_length_c     5.23066
_cell_angle_alpha  89.99400
_cell_angle_beta   96.41266
_cell_angle_gamma  89.98662
_cell_volume       167.49265
_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 0.96177 0.70694 0.43804 1.00000
  Sr2 Sr 0.53991 0.20663 0.86818 1.00000
  Cu1 Cu 0.29075 0.20654 0.29158 1.00000
  Cu2 Cu 0.21082 0.70629 0.01569 1.00000
  Sb1 Sb 0.01364 0.20670 0.91816 1.00000
  Sb2 Sb 0.48840 0.70664 0.38786 1.00000
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