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Er4CdNi2

Alexandria ALEX

Alex-ID: agm003458409 · Space group: Cc (#9)

Basic Information

Formula
Er4CdNi2
Alex-ID
agm003458409
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
324.90
ų
Cell a
6.7039
Å
Cell b
6.6423
Å
Cell c
8.5599
Å
α angle
107.77
°
β angle
108.09
°
γ angle
102.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4CdNi2
Er
8.00 · 57.1%
Cd
2.00 · 14.3%
Ni
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-65.4907
eV
Raw total energy
-65.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
12.4106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1219_spg1

Decomposition

Er9Cd5Ni4 Er4CdNi ErNi

Computed at

2022-02-28 22:27:47.729395

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: agm003458409).

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 agm003458409
data_agm003458409
_cell_length_a     6.70385
_cell_length_b     6.64234
_cell_length_c     8.55989
_cell_angle_alpha  107.76868
_cell_angle_beta   108.09300
_cell_angle_gamma  102.11631
_cell_volume       324.90349
_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 0.97741 0.19631 0.32735 1.00000
  Er2 Er 0.39105 0.47971 0.19159 1.00000
  Er3 Er 0.84107 0.60254 0.60161 1.00000
  Er4 Er 0.72939 0.17792 0.75753 1.00000
  Er5 Er 0.44998 0.03835 0.30884 1.00000
  Er6 Er 0.22211 0.17112 0.74261 1.00000
  Er7 Er 0.48847 0.75145 0.89826 1.00000
  Er8 Er 0.89927 0.61872 0.17204 1.00000
  Cd1 Cd 0.30661 0.72659 0.51677 1.00000
  Cd2 Cd 0.04058 0.95951 0.98303 1.00000
  Ni1 Ni 0.43497 0.38112 0.58055 1.00000
  Ni2 Ni 0.77653 0.89194 0.43754 1.00000
  Ni3 Ni 0.58873 0.20457 0.06273 1.00000
  Ni4 Ni 0.10384 0.55014 0.91956 1.00000
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