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Er2Ge3Ir

Alexandria ALEX

Alex-ID: agm005696714 · Space group: Cm (#8)

Basic Information

Formula
Er2Ge3Ir
Alex-ID
agm005696714
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.49
ų
Cell a
4.3700
Å
Cell b
5.5935
Å
Cell c
5.7503
Å
α angle
74.42
°
β angle
67.67
°
γ angle
67.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ge3Ir
Er
2.00 · 33.3%
Ge
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.7396
eV/atom
Corrected total energy
-36.2766
eV
Raw total energy
-36.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

Er2Ge2Ir Er5(Ge5Ir2)2 Er3Ge4

Computed at

2023-08-18 04:54:11.118589

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: agm005696714).

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 agm005696714
data_agm005696714
_cell_length_a     4.36999
_cell_length_b     5.59346
_cell_length_c     5.75031
_cell_angle_alpha  74.42019
_cell_angle_beta   67.66764
_cell_angle_gamma  67.00605
_cell_volume       118.48702
_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 0.54897 0.19148 0.71057 1.00000
  Er2 Er 0.43645 0.81046 0.31664 1.00000
  Ge1 Ge 0.86679 0.60598 0.66043 1.00000
  Ge2 Ge 0.81549 0.25293 0.11609 1.00000
  Ge3 Ge 0.16276 0.76004 0.91443 1.00000
  Ir1 Ir 0.16952 0.37911 0.28184 1.00000
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