Navigation

HEAS Data Platform · Materials Science Database

Er2Mg2Cd

Alexandria ALEX

Alex-ID: agm014430438 · Space group: I4/mmm (#139)

Basic Information

Formula
Er2Mg2Cd
Alex-ID
agm014430438
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.79
ų
Cell a
3.7010
Å
Cell b
3.7010
Å
Cell c
9.7627
Å
α angle
79.03
°
β angle
100.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Mg2Cd
Er
2.00 · 40.0%
Mg
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.1309
eV/atom
Corrected total energy
-13.8930
eV
Raw total energy
-13.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
3.6029
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

ErMg3 Er3MgCd2

Computed at

2025-04-15 19:35:24

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: agm014430438).

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 agm014430438
data_agm014430438
_cell_length_a     3.70101
_cell_length_b     3.70101
_cell_length_c     9.76266
_cell_angle_alpha  79.02862
_cell_angle_beta   100.97138
_cell_angle_gamma  89.99126
_cell_volume       128.78869
_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 0.59732 0.40268 0.69446 1.00000
  Er2 Er 0.40268 0.59732 0.30554 1.00000
  Mg1 Mg 0.79302 0.20698 0.08546 1.00000
  Mg2 Mg 0.20698 0.79302 0.91454 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Get direct link