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SrLaCo

Alexandria ALEX

Alex-ID: agm005685798 · Space group: Cmcm (#63)

Basic Information

Formula
SrLaCo
Alex-ID
agm005685798
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
201.35
ų
Cell a
4.0755
Å
Cell b
4.0508
Å
Cell c
12.3638
Å
α angle
99.44
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaCo
Sr
2.00 · 33.3%
La
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-27.5521
eV
Raw total energy
-27.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.1870
Total magnetisation
1.0668
μB

Additional Information

Prototype ID

ABC_371_spg63

Decomposition

Sr LaCo

Computed at

2023-06-17 06:27:54.204712

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: agm005685798).

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 agm005685798
data_agm005685798
_cell_length_a     4.07553
_cell_length_b     4.05076
_cell_length_c     12.36382
_cell_angle_alpha  99.44476
_cell_angle_beta   89.99983
_cell_angle_gamma  90.00592
_cell_volume       201.34723
_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 0.84692 0.81002 0.04141 1.00000
  Sr2 Sr 0.34690 0.18004 0.78206 1.00000
  La1 La 0.34690 0.43059 0.28290 1.00000
  La2 La 0.84693 0.55930 0.54066 1.00000
  Co1 Co 0.34679 0.01690 0.45645 1.00000
  Co2 Co 0.84677 0.97269 0.36716 1.00000
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