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HEAS Data Platform · Materials Science Database

Er15Cd2Ni5

Alexandria ALEX

Alex-ID: agm007988909 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Er15Cd2Ni5
Alex-ID
agm007988909
Elements
3
Sites
44
Space group
R3m (#160)
Crystal system
trigonal
Volume
1,080.70
ų
Cell a
14.8715
Å
Cell b
14.8715
Å
Cell c
14.8715
Å
α angle
37.26
°
β angle
37.26
°
γ angle
37.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er15Cd2Ni5
Er
30.00 · 68.2%
Cd
4.00 · 9.1%
Ni
10.00 · 22.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.3036
eV/atom
Corrected total energy
-211.7760
eV
Raw total energy
-211.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
53.4024
Total magnetisation
1.4297
μB

Additional Information

Prototype ID

A2B5C15_2_spg160

Decomposition

Er3Ni Er4CdNi ErNi

Computed at

2024-10-30 06:38:16.631272

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: agm007988909).

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 agm007988909
data_agm007988909
_cell_length_a     14.87151
_cell_length_b     14.87151
_cell_length_c     14.87151
_cell_angle_alpha  37.25939
_cell_angle_beta   37.25939
_cell_angle_gamma  37.25939
_cell_volume       1080.69626
_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 0.68147 0.68147 0.05714 1.00000
  Er2 Er 0.68147 0.05714 0.68147 1.00000
  Er3 Er 0.05714 0.68147 0.68147 1.00000
  Er4 Er 0.82535 0.82535 0.22293 1.00000
  Er5 Er 0.82535 0.22293 0.82535 1.00000
  Er6 Er 0.22293 0.82535 0.82535 1.00000
  Er7 Er 0.67567 0.67567 0.29324 1.00000
  Er8 Er 0.67567 0.29324 0.67567 1.00000
  Er9 Er 0.29324 0.67567 0.67567 1.00000
  Er10 Er 0.52138 0.52138 0.15434 1.00000
  Er11 Er 0.52138 0.15434 0.52138 1.00000
  Er12 Er 0.15434 0.52138 0.52138 1.00000
  Er13 Er 0.20564 0.20564 0.57669 1.00000
  Er14 Er 0.20564 0.57669 0.20564 1.00000
  Er15 Er 0.57669 0.20564 0.20564 1.00000
  Er16 Er 0.38357 0.38357 0.00839 1.00000
  Er17 Er 0.38357 0.00839 0.38357 1.00000
  Er18 Er 0.00839 0.38357 0.38357 1.00000
  Er19 Er 0.24180 0.24180 0.86255 1.00000
  Er20 Er 0.24180 0.86255 0.24180 1.00000
  Er21 Er 0.86255 0.24180 0.24180 1.00000
  Er22 Er 0.91869 0.91869 0.29200 1.00000
  Er23 Er 0.91869 0.29200 0.91869 1.00000
  Er24 Er 0.29200 0.91869 0.91869 1.00000
  Er25 Er 0.06087 0.06087 0.44237 1.00000
  Er26 Er 0.06087 0.44237 0.06087 1.00000
  Er27 Er 0.44237 0.06087 0.06087 1.00000
  Er28 Er 0.88750 0.88750 0.88750 1.00000
  Er29 Er 0.73422 0.73422 0.73422 1.00000
  Er30 Er 0.47627 0.47627 0.47627 1.00000
  Cd1 Cd 0.55773 0.55773 0.88462 1.00000
  Cd2 Cd 0.55773 0.88462 0.55773 1.00000
  Cd3 Cd 0.88462 0.55773 0.55773 1.00000
  Cd4 Cd 0.60741 0.60741 0.60741 1.00000
  Ni1 Ni 0.36791 0.36791 0.79765 1.00000
  Ni2 Ni 0.36791 0.79765 0.36791 1.00000
  Ni3 Ni 0.79765 0.36791 0.36791 1.00000
  Ni4 Ni 0.06540 0.06540 0.63026 1.00000
  Ni5 Ni 0.06540 0.63026 0.06540 1.00000
  Ni6 Ni 0.63026 0.06540 0.06540 1.00000
  Ni7 Ni 0.91101 0.91101 0.48466 1.00000
  Ni8 Ni 0.91101 0.48466 0.91101 1.00000
  Ni9 Ni 0.48466 0.91101 0.91101 1.00000
  Ni10 Ni 0.99839 0.99839 0.99839 1.00000
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