Navigation

HEAS Data Platform · Materials Science Database

Er3Zn3Cd

Alexandria ALEX

Alex-ID: agm005964524 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Er3Zn3Cd
Alex-ID
agm005964524
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
158.27
ų
Cell a
4.4908
Å
Cell b
3.5905
Å
Cell c
10.2282
Å
α angle
100.11
°
β angle
102.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn3Cd
Er
3.00 · 42.9%
Zn
3.00 · 42.9%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.2829
eV/atom
Corrected total energy
-20.4271
eV
Raw total energy
-20.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Er3Zn2Cd ErZn2 ErCd

Computed at

2023-08-07 00:43:06.278131

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: agm005964524).

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 agm005964524
data_agm005964524
_cell_length_a     4.49080
_cell_length_b     3.59048
_cell_length_c     10.22823
_cell_angle_alpha  100.10883
_cell_angle_beta   102.68141
_cell_angle_gamma  90.00001
_cell_volume       158.27292
_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 0.29909 0.79909 0.59818 1.00000
  Er2 Er 0.69344 0.19344 0.38688 1.00000
  Er3 Er 0.00994 0.00994 0.01987 1.00000
  Zn1 Zn 0.14175 0.64175 0.28351 1.00000
  Zn2 Zn 0.85205 0.35205 0.70411 1.00000
  Zn3 Zn 0.57042 0.57042 0.14083 1.00000
  Cd1 Cd 0.43331 0.43331 0.86663 1.00000
Get direct link