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Er4Fe3Ge4

Alexandria ALEX

Alex-ID: agm005238461 · Space group: Immm (#71)

Basic Information

Formula
Er4Fe3Ge4
Alex-ID
agm005238461
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.58
ų
Cell a
3.1485
Å
Cell b
8.8125
Å
Cell c
9.0079
Å
α angle
119.28
°
β angle
100.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Fe3Ge4
Er
4.00 · 36.4%
Fe
3.00 · 27.3%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4844
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-63.6126
eV
Raw total energy
-63.6126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.2287
Total magnetisation
5.0244
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Fe ErGe

Computed at

2024-10-04 09:31:03

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: agm005238461).

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 agm005238461
data_agm005238461
_cell_length_a     3.14854
_cell_length_b     8.81251
_cell_length_c     9.00794
_cell_angle_alpha  119.28488
_cell_angle_beta   100.06497
_cell_angle_gamma  90.00000
_cell_volume       213.57571
_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 0.34663 0.66585 0.69326 1.00000
  Er2 Er 0.65337 0.33415 0.30674 1.00000
  Er3 Er 0.34663 0.02740 0.69326 1.00000
  Er4 Er 0.65337 0.97260 0.30674 1.00000
  Fe1 Fe 0.90787 0.40787 0.81574 1.00000
  Fe2 Fe 0.09213 0.59213 0.18426 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.28355 0.28355 0.56711 1.00000
  Ge2 Ge 0.71645 0.71645 0.43289 1.00000
  Ge3 Ge 0.50000 0.65386 1.00000 1.00000
  Ge4 Ge 0.50000 0.34614 0.00000 1.00000
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