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Er2FeCo2Ge5

Alexandria ALEX

Alex-ID: agm040287928 · Space group: C2/c (#15)

Basic Information

Formula
Er2FeCo2Ge5
Alex-ID
agm040287928
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.10
ų
Cell a
8.0530
Å
Cell b
8.0530
Å
Cell c
5.6920
Å
α angle
70.86
°
β angle
70.86
°
γ angle
94.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2FeCo2Ge5
Er
4.00 · 20.0%
Fe
2.00 · 10.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.5424
eV/atom
Corrected total energy
-120.6944
eV
Raw total energy
-120.6944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
10.9401
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Er(CoGe)2 Er5(Co2Ge5)2 Er(Fe2Ge3)2

Computed at

2024-09-26 03:57:43.747398

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: agm040287928).

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 agm040287928
data_agm040287928
_cell_length_a     8.05301
_cell_length_b     8.05301
_cell_length_c     5.69197
_cell_angle_alpha  70.85842
_cell_angle_beta   70.85842
_cell_angle_gamma  94.57945
_cell_volume       322.09978
_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 0.59199 0.87388 0.76357 1.00000
  Er2 Er 0.12612 0.40801 0.73643 1.00000
  Er3 Er 0.40801 0.12612 0.23643 1.00000
  Er4 Er 0.87388 0.59199 0.26357 1.00000
  Fe1 Fe 0.99492 0.00508 0.75000 1.00000
  Fe2 Fe 0.00508 0.99492 0.25000 1.00000
  Co1 Co 0.54661 0.26334 0.62244 1.00000
  Co2 Co 0.73666 0.45339 0.87756 1.00000
  Co3 Co 0.45339 0.73666 0.37756 1.00000
  Co4 Co 0.26334 0.54661 0.12244 1.00000
  Ge1 Ge 0.26091 0.08297 0.82551 1.00000
  Ge2 Ge 0.91703 0.73909 0.67449 1.00000
  Ge3 Ge 0.73909 0.91703 0.17449 1.00000
  Ge4 Ge 0.08297 0.26091 0.32551 1.00000
  Ge5 Ge 0.48931 0.51069 0.75000 1.00000
  Ge6 Ge 0.51069 0.48931 0.25000 1.00000
  Ge7 Ge 0.78927 0.21073 0.75000 1.00000
  Ge8 Ge 0.21073 0.78927 0.25000 1.00000
  Ge9 Ge 0.22557 0.77443 0.75000 1.00000
  Ge10 Ge 0.77443 0.22557 0.25000 1.00000
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