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Sr6ErAg8

Alexandria ALEX

Alex-ID: agm072149565 · Space group: P-1 (#2)

Basic Information

Formula
Sr6ErAg8
Alex-ID
agm072149565
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
463.89
ų
Cell a
6.4841
Å
Cell b
9.6507
Å
Cell c
7.9771
Å
α angle
104.33
°
β angle
95.16
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6ErAg8
Sr
6.00 · 40.0%
Er
1.00 · 6.7%
Ag
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.1827
eV/atom
Corrected total energy
-40.2498
eV
Raw total energy
-40.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_652_spg2

Decomposition

ErAg2 SrAg

Computed at

2024-10-11 20:15:36.709148

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: agm072149565).

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 agm072149565
data_agm072149565
_cell_length_a     6.48408
_cell_length_b     9.65068
_cell_length_c     7.97707
_cell_angle_alpha  104.32886
_cell_angle_beta   95.15719
_cell_angle_gamma  103.74676
_cell_volume       463.88846
_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 0.12014 0.24431 0.59970 1.00000
  Sr2 Sr 0.93594 0.32826 0.11039 1.00000
  Sr3 Sr 0.51577 0.03494 0.28039 1.00000
  Sr4 Sr 0.87986 0.75569 0.40030 1.00000
  Sr5 Sr 0.06406 0.67174 0.88961 1.00000
  Sr6 Sr 0.48423 0.96506 0.71961 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.01584 0.02264 0.18974 1.00000
  Ag2 Ag 0.98416 0.97736 0.81026 1.00000
  Ag3 Ag 0.34053 0.66262 0.32158 1.00000
  Ag4 Ag 0.34211 0.19603 0.01606 1.00000
  Ag5 Ag 0.53732 0.40920 0.34440 1.00000
  Ag6 Ag 0.65947 0.33738 0.67842 1.00000
  Ag7 Ag 0.65789 0.80397 0.98394 1.00000
  Ag8 Ag 0.46268 0.59080 0.65560 1.00000
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