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Sr3Ca3Er5

Alexandria ALEX

Alex-ID: agm008373338 · Space group: P1 (#1)

Basic Information

Formula
Sr3Ca3Er5
Alex-ID
agm008373338
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.58
ų
Cell a
6.5348
Å
Cell b
8.3943
Å
Cell c
8.5844
Å
α angle
107.90
°
β angle
97.33
°
γ angle
105.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca3Er5
Sr
3.00 · 27.3%
Ca
3.00 · 27.3%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2105
eV/atom
Formation energy
0.2105
eV/atom
Corrected total energy
-31.5729
eV
Raw total energy
-31.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.3445
Total magnetisation
3.3866
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

Sr Ca Er

Computed at

2024-05-28 12:04:08.334336

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: agm008373338).

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 agm008373338
data_agm008373338
_cell_length_a     6.53477
_cell_length_b     8.39425
_cell_length_c     8.58437
_cell_angle_alpha  107.90044
_cell_angle_beta   97.33141
_cell_angle_gamma  105.04362
_cell_volume       421.57622
_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 0.81262 0.18091 0.19217 1.00000
  Sr2 Sr 0.44316 0.71092 0.90954 1.00000
  Sr3 Sr 0.01491 0.92054 0.81274 1.00000
  Ca1 Ca 0.63370 0.45525 0.53489 1.00000
  Ca2 Ca 0.54807 0.10030 0.71101 1.00000
  Ca3 Ca 0.90971 0.54066 0.01309 1.00000
  Er1 Er 0.09591 0.26893 0.62447 1.00000
  Er2 Er 0.72776 0.81525 0.36548 1.00000
  Er3 Er 0.19924 0.64094 0.43937 1.00000
  Er4 Er 0.35867 0.37189 0.10596 1.00000
  Er5 Er 0.25625 0.99441 0.29128 1.00000
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