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Sr2Er5Ni4

Alexandria ALEX

Alex-ID: agm012221082 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Er5Ni4
Alex-ID
agm012221082
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.58
ų
Cell a
8.8141
Å
Cell b
8.8141
Å
Cell c
10.0264
Å
α angle
60.10
°
β angle
60.10
°
γ angle
25.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Er5Ni4
Sr
2.00 · 18.2%
Er
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.1897
eV/atom
Corrected total energy
-51.4157
eV
Raw total energy
-51.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_803_spg2

Decomposition

Er3Ni ErNi Sr

Computed at

2024-05-30 14:54:09.908471

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: agm012221082).

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 agm012221082
data_agm012221082
_cell_length_a     8.81414
_cell_length_b     8.81414
_cell_length_c     10.02638
_cell_angle_alpha  60.10257
_cell_angle_beta   60.10257
_cell_angle_gamma  25.24289
_cell_volume       285.58013
_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 0.55272 0.55272 0.11292 1.00000
  Sr2 Sr 0.44728 0.44728 0.88708 1.00000
  Er1 Er 0.74346 0.74346 0.19809 1.00000
  Er2 Er 0.25654 0.25654 0.80191 1.00000
  Er3 Er 0.84326 0.84326 0.45231 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.15674 0.15674 0.54769 1.00000
  Ni1 Ni 0.32981 0.32981 0.27244 1.00000
  Ni2 Ni 0.88698 0.88698 0.70083 1.00000
  Ni3 Ni 0.67019 0.67019 0.72756 1.00000
  Ni4 Ni 0.11302 0.11302 0.29917 1.00000
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