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ErMgGa2

Alexandria ALEX

Alex-ID: agm002285682 · Space group: Cmcm (#63)

Basic Information

Formula
ErMgGa2
Alex-ID
agm002285682
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.69
ų
Cell a
4.3893
Å
Cell b
6.1861
Å
Cell c
6.6119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMgGa2
Mg
2.00 · 25.0%
Ga
4.00 · 50.0%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4385
eV/atom
Corrected total energy
-27.9402
eV
Raw total energy
-27.9402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Mg5Ga2 Er3Ga5 ErMgGa

Computed at

2018-12-31 16:27:12

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: agm002285682).

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 agm002285682
data_agm002285682
_cell_length_a     4.38930
_cell_length_b     6.18612
_cell_length_c     6.61185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.92215
_cell_volume       167.69295
_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
  Mg1 Mg 0.78529 0.57212 0.25000 1.00000
  Mg2 Mg 0.21471 0.42788 0.75000 1.00000
  Ga1 Ga 0.39188 0.78356 0.44598 1.00000
  Ga2 Ga 0.60812 0.21644 0.55402 1.00000
  Ga3 Ga 0.60812 0.21644 0.94598 1.00000
  Ga4 Ga 0.39188 0.78356 0.05402 1.00000
  Er1 Er 0.06718 0.13554 0.25000 1.00000
  Er2 Er 0.93282 0.86446 0.75000 1.00000
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