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Er3Mg3Cd

Alexandria ALEX

Alex-ID: agm005991046 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er3Mg3Cd
Alex-ID
agm005991046
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
384.99
ų
Cell a
7.5051
Å
Cell b
7.5051
Å
Cell c
6.8356
Å
α angle
90.03
°
β angle
90.03
°
γ angle
89.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Mg3Cd
Er
6.00 · 42.9%
Mg
6.00 · 42.9%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-38.8241
eV
Raw total energy
-38.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.4699
Total magnetisation
0.5162
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Er3MgCd2 ErMg3 ErMg

Computed at

2023-08-07 20:15:00.771780

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: agm005991046).

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 agm005991046
data_agm005991046
_cell_length_a     7.50512
_cell_length_b     7.50512
_cell_length_c     6.83563
_cell_angle_alpha  90.02821
_cell_angle_beta   90.02822
_cell_angle_gamma  89.14797
_cell_volume       384.98613
_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 0.00009 0.00009 0.74948 1.00000
  Er2 Er 0.49888 0.00112 0.24622 1.00000
  Er3 Er 0.00112 0.49888 0.24622 1.00000
  Er4 Er 0.50112 0.99888 0.75378 1.00000
  Er5 Er 0.99888 0.50112 0.75378 1.00000
  Er6 Er 0.99991 0.99991 0.25052 1.00000
  Mg1 Mg 0.29099 0.29099 0.50292 1.00000
  Mg2 Mg 0.28206 0.71794 0.50000 1.00000
  Mg3 Mg 0.71794 0.28206 0.50000 1.00000
  Mg4 Mg 0.33053 0.66947 1.00000 1.00000
  Mg5 Mg 0.66947 0.33053 0.00000 1.00000
  Mg6 Mg 0.70901 0.70901 0.49708 1.00000
  Cd1 Cd 0.26330 0.26330 0.99845 1.00000
  Cd2 Cd 0.73670 0.73670 0.00155 1.00000
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