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Er4Cd

Alexandria ALEX

Alex-ID: agm005545288 · Space group: Imma (#74)

Basic Information

Formula
Er4Cd
Alex-ID
agm005545288
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
282.97
ų
Cell a
5.2026
Å
Cell b
6.7023
Å
Cell c
9.1555
Å
α angle
111.44
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Cd
Er
8.00 · 80.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-38.3221
eV
Raw total energy
-38.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
11.7721
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Er2Cd Er

Computed at

2023-05-28 22:57:17.593875

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: agm005545288).

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 agm005545288
data_agm005545288
_cell_length_a     5.20261
_cell_length_b     6.70229
_cell_length_c     9.15552
_cell_angle_alpha  111.44049
_cell_angle_beta   106.50651
_cell_angle_gamma  90.00000
_cell_volume       282.97256
_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 0.10504 0.35527 0.21008 1.00000
  Er2 Er 0.89496 0.64473 0.78992 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.69631 0.19256 0.39262 1.00000
  Er6 Er 0.30369 0.80744 0.60738 1.00000
  Er7 Er 0.30374 0.29971 0.60747 1.00000
  Er8 Er 0.69626 0.70029 0.39253 1.00000
  Cd1 Cd 0.88790 0.13762 0.77579 1.00000
  Cd2 Cd 0.11210 0.86238 0.22421 1.00000
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