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ErMg2Ga5

Alexandria ALEX

Alex-ID: agm006012145 · Space group: I4/mmm (#139)

Basic Information

Formula
ErMg2Ga5
Alex-ID
agm006012145
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.12
ų
Cell a
4.3008
Å
Cell b
4.3008
Å
Cell c
8.8587
Å
α angle
103.79
°
β angle
103.79
°
γ angle
90.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg2Ga5
Er
1.00 · 12.5%
Mg
2.00 · 25.0%
Ga
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.2992
eV/atom
Corrected total energy
-25.2924
eV
Raw total energy
-25.2924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
3.1452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

MgGa ErGa3

Computed at

2023-09-09 10:00:39

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: agm006012145).

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 agm006012145
data_agm006012145
_cell_length_a     4.30078
_cell_length_b     4.30078
_cell_length_c     8.85874
_cell_angle_alpha  103.79186
_cell_angle_beta   103.79186
_cell_angle_gamma  90.74715
_cell_volume       154.12073
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.24514 0.24514 0.49079 1.00000
  Mg2 Mg 0.75486 0.75486 0.50921 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.62760 0.12969 0.25740 1.00000
  Ga3 Ga 0.12969 0.62760 0.25740 1.00000
  Ga4 Ga 0.37240 0.87031 0.74260 1.00000
  Ga5 Ga 0.87031 0.37240 0.74260 1.00000
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