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HEAS Data Platform · Materials Science Database

Er12Ni6Sb

Alexandria ALEX

Alex-ID: agm006129686 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Er12Ni6Sb
Alex-ID
agm006129686
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
445.33
ų
Cell a
8.3324
Å
Cell b
8.3324
Å
Cell c
8.3324
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Ni6Sb
Er
12.00 · 63.2%
Ni
6.00 · 31.6%
Sb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4425
eV/atom
Corrected total energy
-101.9875
eV
Raw total energy
-101.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4804
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Er5Ni2Sb Er12Ni5Sb ErNi

Computed at

2023-08-26 02:28:33.046248

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: agm006129686).

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 agm006129686
data_agm006129686
_cell_length_a     8.33237
_cell_length_b     8.33237
_cell_length_c     8.33237
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       445.33239
_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 0.30482 0.11667 0.81184 1.00000
  Er2 Er 0.30482 0.49298 0.18816 1.00000
  Er3 Er 0.69518 0.50702 0.81184 1.00000
  Er4 Er 0.69518 0.88333 0.18816 1.00000
  Er5 Er 0.11667 0.81184 0.30482 1.00000
  Er6 Er 0.49298 0.18816 0.30482 1.00000
  Er7 Er 0.50702 0.81184 0.69518 1.00000
  Er8 Er 0.88333 0.18816 0.69518 1.00000
  Er9 Er 0.81184 0.30482 0.11667 1.00000
  Er10 Er 0.18816 0.30482 0.49298 1.00000
  Er11 Er 0.81184 0.69518 0.50702 1.00000
  Er12 Er 0.18816 0.69518 0.88333 1.00000
  Ni1 Ni 0.37557 0.50000 0.87557 1.00000
  Ni2 Ni 0.62443 0.50000 0.12443 1.00000
  Ni3 Ni 0.50000 0.87557 0.37557 1.00000
  Ni4 Ni 0.50000 0.12443 0.62443 1.00000
  Ni5 Ni 0.87557 0.37557 0.50000 1.00000
  Ni6 Ni 0.12443 0.62443 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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