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Er8NiSb2

Alexandria ALEX

Alex-ID: agm003530481 · Space group: C2/m (#12)

Basic Information

Formula
Er8NiSb2
Alex-ID
agm003530481
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.63
ų
Cell a
4.5221
Å
Cell b
7.3218
Å
Cell c
9.4725
Å
α angle
96.28
°
β angle
103.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8NiSb2
Er
8.00 · 72.7%
Ni
1.00 · 9.1%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.4258
eV/atom
Corrected total energy
-55.2150
eV
Raw total energy
-55.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
11.5311
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C8_306_spg12

Decomposition

Er3Ni Er5Sb3 Er

Computed at

2022-03-16 04:28:20.632197

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: agm003530481).

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 agm003530481
data_agm003530481
_cell_length_a     4.52208
_cell_length_b     7.32182
_cell_length_c     9.47251
_cell_angle_alpha  96.27681
_cell_angle_beta   103.80952
_cell_angle_gamma  90.00000
_cell_volume       302.63162
_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
  Er1 Er 0.40493 0.47975 0.80986 1.00000
  Er2 Er 0.64091 0.03885 0.28181 1.00000
  Er3 Er 0.78660 0.64933 0.57320 1.00000
  Er4 Er 0.00059 0.22122 0.00118 1.00000
  Er5 Er 0.21340 0.35067 0.42680 1.00000
  Er6 Er 0.35909 0.96115 0.71819 1.00000
  Er7 Er 0.59507 0.52025 0.19014 1.00000
  Er8 Er 0.99941 0.77878 0.99882 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.81801 0.22548 0.63601 1.00000
  Sb2 Sb 0.18199 0.77452 0.36399 1.00000
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