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Er2Ga4Ge

Alexandria ALEX

Alex-ID: agm005990839 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er2Ga4Ge
Alex-ID
agm005990839
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.06
ų
Cell a
4.1432
Å
Cell b
5.9882
Å
Cell c
5.9882
Å
α angle
85.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ga4Ge
Ge
1.00 · 14.3%
Ga
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.4234
eV/atom
Corrected total energy
-28.8243
eV
Raw total energy
-28.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
2.9457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3345_spg65

Decomposition

Er12Ga9Ge11 ErGa3 Ge

Computed at

2023-09-23 04:23:46

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: agm005990839).

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 agm005990839
data_agm005990839
_cell_length_a     4.14318
_cell_length_b     5.98818
_cell_length_c     5.98817
_cell_angle_alpha  85.25829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.05864
_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
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.75908 0.75908 1.00000
  Ga2 Ga 0.00000 0.24092 0.24092 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.74969 0.25031 1.00000
  Er2 Er 0.00000 0.25031 0.74969 1.00000
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