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SrMgCu

Alexandria ALEX

Alex-ID: agm005633985 · Space group: Immm (#71)

Basic Information

Formula
SrMgCu
Alex-ID
agm005633985
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.43
ų
Cell a
4.1839
Å
Cell b
6.4137
Å
Cell c
7.1315
Å
α angle
116.74
°
β angle
107.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgCu
Sr
2.00 · 33.3%
Mg
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-15.1979
eV
Raw total energy
-15.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
3.1045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2010_spg71

Decomposition

SrMg2Cu SrCu

Computed at

2023-06-17 19:29:11.730814

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: agm005633985).

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 agm005633985
data_agm005633985
_cell_length_a     4.18389
_cell_length_b     6.41372
_cell_length_c     7.13152
_cell_angle_alpha  116.73522
_cell_angle_beta   107.05746
_cell_angle_gamma  90.00003
_cell_volume       161.42966
_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 0.02394 0.89651 0.67706 1.00000
  Sr2 Sr 0.42054 0.29306 0.47022 1.00000
  Mg1 Mg 0.72225 0.36362 0.07366 1.00000
  Mg2 Mg 0.72223 0.82597 0.07362 1.00000
  Cu1 Cu 0.12204 0.49468 0.87320 1.00000
  Cu2 Cu 0.32240 0.69489 0.27403 1.00000
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