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Er4MgZnCd2

Alexandria ALEX

Alex-ID: agm035628899 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4MgZnCd2
Alex-ID
agm035628899
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.69
ų
Cell a
8.9889
Å
Cell b
8.9889
Å
Cell c
8.9889
Å
α angle
33.74
°
β angle
33.74
°
γ angle
33.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4MgZnCd2
Er
4.00 · 50.0%
Mg
1.00 · 12.5%
Zn
1.00 · 12.5%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.2536
eV/atom
Corrected total energy
-24.9999
eV
Raw total energy
-24.9999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9188
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

Er5Zn4Cd Er3MgCd2 Er3MgZn2

Computed at

2025-02-27 18:53:13

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: agm035628899).

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 agm035628899
data_agm035628899
_cell_length_a     8.98889
_cell_length_b     8.98889
_cell_length_c     8.98889
_cell_angle_alpha  33.74445
_cell_angle_beta   33.74445
_cell_angle_gamma  33.74445
_cell_volume       199.68606
_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 0.62999 0.62999 0.62999 1.00000
  Er2 Er 0.11877 0.11877 0.11877 1.00000
  Er3 Er 0.88123 0.88123 0.88123 1.00000
  Er4 Er 0.37001 0.37001 0.37001 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.24378 0.24378 0.24378 1.00000
  Cd2 Cd 0.75622 0.75622 0.75622 1.00000
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