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Er2(MgCd)3

Alexandria ALEX

Alex-ID: agm010049698 · Space group: Cm (#8)

Basic Information

Formula
Er2(MgCd)3
Alex-ID
agm010049698
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.13
ų
Cell a
6.0906
Å
Cell b
6.0906
Å
Cell c
7.5452
Å
α angle
74.23
°
β angle
74.23
°
γ angle
47.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(MgCd)3
Er
2.00 · 25.0%
Mg
3.00 · 37.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-17.7212
eV
Raw total energy
-17.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
5.3958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_300_spg1

Decomposition

Er2(MgCd)3

Computed at

2024-05-10 03:38:03.638216

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: agm010049698).

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 agm010049698
data_agm010049698
_cell_length_a     6.09065
_cell_length_b     6.09065
_cell_length_c     7.54523
_cell_angle_alpha  74.22882
_cell_angle_beta   74.22882
_cell_angle_gamma  47.84913
_cell_volume       198.12522
_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 0.97602 0.97602 0.98766 1.00000
  Er2 Er 0.07357 0.07357 0.40057 1.00000
  Mg1 Mg 0.25510 0.25510 0.67410 1.00000
  Mg2 Mg 0.77343 0.77343 0.38872 1.00000
  Mg3 Mg 0.66411 0.66411 0.02419 1.00000
  Cd1 Cd 0.42434 0.42434 0.30433 1.00000
  Cd2 Cd 0.54296 0.54296 0.69506 1.00000
  Cd3 Cd 0.29043 0.29043 0.02539 1.00000
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