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Er2Mg3Ag

Alexandria ALEX

Alex-ID: agm020719013 · Space group: Cmmm (#65)

Basic Information

Formula
Er2Mg3Ag
Alex-ID
agm020719013
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
289.83
ų
Cell a
7.9327
Å
Cell b
7.9327
Å
Cell c
7.7511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Mg3Ag
Er
4.00 · 33.3%
Mg
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0716
eV/atom
Corrected total energy
-34.3808
eV
Raw total energy
-34.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.8777
Total magnetisation
0.3380
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

ErMg3 ErMgAg ErMg

Computed at

2025-04-14 03:04:35

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: agm020719013).

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 agm020719013
data_agm020719013
_cell_length_a     7.93272
_cell_length_b     7.93272
_cell_length_c     7.75106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.54348
_cell_volume       289.83220
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.83679 0.16321 0.00000 1.00000
  Er4 Er 0.16321 0.83679 0.00000 1.00000
  Mg1 Mg 0.32001 0.67999 0.28982 1.00000
  Mg2 Mg 0.00000 0.00000 0.73614 1.00000
  Mg3 Mg 0.67999 0.32001 0.71018 1.00000
  Mg4 Mg 0.32001 0.67999 0.71018 1.00000
  Mg5 Mg 0.67999 0.32001 0.28982 1.00000
  Mg6 Mg 0.00000 0.00000 0.26386 1.00000
  Ag1 Ag 0.85170 0.14830 0.50000 1.00000
  Ag2 Ag 0.14830 0.85170 0.50000 1.00000
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