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SrLaCu

Alexandria ALEX

Alex-ID: agm005685462 · Space group: Pmma (#51)

Basic Information

Formula
SrLaCu
Alex-ID
agm005685462
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
214.02
ų
Cell a
4.4733
Å
Cell b
3.9626
Å
Cell c
12.0735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaCu
Sr
2.00 · 33.3%
La
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.0242
eV/atom
Corrected total energy
-21.6989
eV
Raw total energy
-21.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.5738
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_430_spg51

Decomposition

LaCu Sr

Computed at

2023-06-20 14:05:18.212248

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: agm005685462).

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 agm005685462
data_agm005685462
_cell_length_a     4.47333
_cell_length_b     3.96262
_cell_length_c     12.07347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.01571
_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 0.75000 0.00000 0.64339 1.00000
  Sr2 Sr 0.25000 0.00000 0.35661 1.00000
  La1 La 0.25000 0.50000 0.87360 1.00000
  La2 La 0.75000 0.50000 0.12640 1.00000
  Cu1 Cu 0.25000 0.00000 0.06401 1.00000
  Cu2 Cu 0.75000 0.00000 0.93599 1.00000
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