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Er2CoGe5Ir2

Alexandria ALEX

Alex-ID: agm045223587 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Er2CoGe5Ir2
Alex-ID
agm045223587
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
350.15
ų
Cell a
8.2400
Å
Cell b
8.2400
Å
Cell c
5.8304
Å
α angle
71.71
°
β angle
71.71
°
γ angle
94.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CoGe5Ir2
Er
4.00 · 20.0%
Co
2.00 · 10.0%
Ge
10.00 · 50.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.6570
eV/atom
Corrected total energy
-127.2564
eV
Raw total energy
-127.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
6.6819
Total magnetisation
0.7540
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

ErGe7Ir3 ErGe2Ir Er(Co2Ge3)2 Er4Ge6Ir7

Computed at

2024-11-14 13:36:09.435172

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: agm045223587).

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 agm045223587
data_agm045223587
_cell_length_a     8.23999
_cell_length_b     8.23999
_cell_length_c     5.83036
_cell_angle_alpha  71.71263
_cell_angle_beta   71.71263
_cell_angle_gamma  94.35419
_cell_volume       350.14955
_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 0.58480 0.87030 0.76768 1.00000
  Er2 Er 0.12970 0.41520 0.73232 1.00000
  Er3 Er 0.41520 0.12970 0.23232 1.00000
  Er4 Er 0.87030 0.58480 0.26768 1.00000
  Co1 Co 0.99503 0.00497 0.75000 1.00000
  Co2 Co 0.00497 0.99503 0.25000 1.00000
  Ge1 Ge 0.24997 0.07778 0.83415 1.00000
  Ge2 Ge 0.92222 0.75003 0.66585 1.00000
  Ge3 Ge 0.75003 0.92222 0.16585 1.00000
  Ge4 Ge 0.07778 0.24997 0.33415 1.00000
  Ge5 Ge 0.48466 0.51534 0.75000 1.00000
  Ge6 Ge 0.51534 0.48466 0.25000 1.00000
  Ge7 Ge 0.79934 0.20066 0.75000 1.00000
  Ge8 Ge 0.20066 0.79934 0.25000 1.00000
  Ge9 Ge 0.21865 0.78135 0.75000 1.00000
  Ge10 Ge 0.78135 0.21865 0.25000 1.00000
  Ir1 Ir 0.54323 0.25483 0.63061 1.00000
  Ir2 Ir 0.74517 0.45677 0.86939 1.00000
  Ir3 Ir 0.45677 0.74517 0.36939 1.00000
  Ir4 Ir 0.25483 0.54323 0.13061 1.00000
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