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Er3(Mg2Cd)2

Alexandria ALEX

Alex-ID: agm005603423 · Space group: C2/m (#12)

Basic Information

Formula
Er3(Mg2Cd)2
Alex-ID
agm005603423
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.32
ų
Cell a
5.0915
Å
Cell b
6.0952
Å
Cell c
9.3970
Å
α angle
119.28
°
β angle
90.00
°
γ angle
114.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(Mg2Cd)2
Er
3.00 · 33.3%
Mg
4.00 · 44.4%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.1568
eV/atom
Corrected total energy
-23.3249
eV
Raw total energy
-23.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8132
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

ErMgCd Er3MgCd2 ErMg3

Computed at

2023-06-27 10:22:45.303605

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: agm005603423).

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 agm005603423
data_agm005603423
_cell_length_a     5.09151
_cell_length_b     6.09517
_cell_length_c     9.39703
_cell_angle_alpha  119.27587
_cell_angle_beta   90.00000
_cell_angle_gamma  114.68739
_cell_volume       223.31951
_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 0.66608 0.33215 0.66644 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33392 0.66785 0.33356 1.00000
  Mg1 Mg 0.71643 0.43286 0.05256 1.00000
  Mg2 Mg 0.28357 0.56714 0.94744 1.00000
  Mg3 Mg 0.93946 0.87892 0.60886 1.00000
  Mg4 Mg 0.06054 0.12108 0.39114 1.00000
  Cd1 Cd 0.61056 0.22113 0.27725 1.00000
  Cd2 Cd 0.38944 0.77887 0.72275 1.00000
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