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Er2Cd2Ni2C

Alexandria ALEX

Alex-ID: agm024443358 · Space group: C2/m (#12)

Basic Information

Formula
Er2Cd2Ni2C
Alex-ID
agm024443358
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.04
ų
Cell a
5.5231
Å
Cell b
5.5231
Å
Cell c
7.4631
Å
α angle
64.95
°
β angle
115.05
°
γ angle
139.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Cd2Ni2C
Er
2.00 · 28.6%
Cd
2.00 · 28.6%
Ni
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.2367
eV/atom
Corrected total energy
-33.4214
eV
Raw total energy
-33.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.1482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

ErNiC2 Er11Cd45 ErCdNi ErCdNi4

Computed at

2025-06-08 22:42:21

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: agm024443358).

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 agm024443358
data_agm024443358
_cell_length_a     5.52307
_cell_length_b     5.52307
_cell_length_c     7.46313
_cell_angle_alpha  64.95328
_cell_angle_beta   115.04672
_cell_angle_gamma  139.84677
_cell_volume       131.04225
_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 0.43824 0.56176 0.16595 1.00000
  Er2 Er 0.56176 0.43824 0.83405 1.00000
  Cd1 Cd 0.83998 0.16002 0.44271 1.00000
  Cd2 Cd 0.16002 0.83998 0.55729 1.00000
  Ni1 Ni 0.82070 0.17930 0.80026 1.00000
  Ni2 Ni 0.17930 0.82070 0.19974 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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