Navigation

HEAS Data Platform · Materials Science Database

Y2Fe3Ge4

Alexandria ALEX

Alex-ID: agm005660065 · Space group: Cmce (#64)

Basic Information

Formula
Y2Fe3Ge4
Alex-ID
agm005660065
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
294.70
ų
Cell a
5.4664
Å
Cell b
7.3447
Å
Cell c
7.8324
Å
α angle
90.00
°
β angle
110.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Fe3Ge4
Y
4.00 · 22.2%
Fe
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.4267
eV/atom
Corrected total energy
-121.2475
eV
Raw total energy
-121.2474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.6731
Total magnetisation
7.8364
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Y2Fe3Ge5 Y7Fe4Ge13 Y(Fe2Ge)2

Computed at

2023-06-27 00:21:57.944167

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: agm005660065).

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 agm005660065
data_agm005660065
_cell_length_a     5.46644
_cell_length_b     7.34470
_cell_length_c     7.83240
_cell_angle_alpha  90.00000
_cell_angle_beta   110.42394
_cell_angle_gamma  90.00000
_cell_volume       294.69740
_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
  Y1 Y 0.11131 0.59451 0.22262 1.00000
  Y2 Y 0.88869 0.40549 0.77738 1.00000
  Y3 Y 0.38869 0.09451 0.77738 1.00000
  Y4 Y 0.61131 0.90549 0.22262 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.52680 0.75000 0.55359 1.00000
  Fe4 Fe 0.97320 0.25000 0.44641 1.00000
  Fe5 Fe 0.47320 0.25000 0.44641 1.00000
  Fe6 Fe 0.02680 0.75000 0.55359 1.00000
  Ge1 Ge 0.69327 0.75000 0.88655 1.00000
  Ge2 Ge 0.80673 0.25000 0.11345 1.00000
  Ge3 Ge 0.30673 0.25000 0.11345 1.00000
  Ge4 Ge 0.19327 0.75000 0.88655 1.00000
  Ge5 Ge 0.18542 0.97346 0.37083 1.00000
  Ge6 Ge 0.81458 0.02654 0.62917 1.00000
  Ge7 Ge 0.31458 0.47346 0.62917 1.00000
  Ge8 Ge 0.68542 0.52654 0.37083 1.00000
Get direct link