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Er6ZnGa

Alexandria ALEX

Alex-ID: agm005823398 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er6ZnGa
Alex-ID
agm005823398
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.21
ų
Cell a
9.3778
Å
Cell b
9.3778
Å
Cell c
9.3778
Å
α angle
149.39
°
β angle
149.39
°
γ angle
43.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnGa
Er
6.00 · 75.0%
Zn
1.00 · 12.5%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-33.4655
eV
Raw total energy
-33.4655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Er2Zn Er3Ga2 Er

Computed at

2023-07-30 14:50:11.765724

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: agm005823398).

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 agm005823398
data_agm005823398
_cell_length_a     9.37775
_cell_length_b     9.37775
_cell_length_c     9.37775
_cell_angle_alpha  149.39082
_cell_angle_beta   149.39082
_cell_angle_gamma  43.83635
_cell_volume       213.21444
_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 0.24989 0.24989 0.00000 1.00000
  Er2 Er 0.89565 0.39565 0.50000 1.00000
  Er3 Er 0.39565 0.89565 0.50000 1.00000
  Er4 Er 0.10435 0.60435 0.50000 1.00000
  Er5 Er 0.75011 0.75011 0.00000 1.00000
  Er6 Er 0.60435 0.10435 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
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