Navigation

HEAS Data Platform · Materials Science Database

YbFe2GeN

Alexandria ALEX

Alex-ID: agm078730600 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YbFe2GeN
Alex-ID
agm078730600
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.48
ų
Cell a
5.6111
Å
Cell b
5.6111
Å
Cell c
6.8877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbFe2GeN
Yb
2.00 · 20.0%
Fe
4.00 · 40.0%
Ge
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6426
eV/atom
Corrected total energy
-68.4681
eV
Raw total energy
-68.4681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.7277
Total magnetisation
-2.8014
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

YbFe2GeN

Computed at

2025-01-09 19:34:00

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: agm078730600).

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 agm078730600
data_agm078730600
_cell_length_a     5.61107
_cell_length_b     5.61107
_cell_length_c     6.88772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.33727
_cell_volume       135.47634
_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
  Yb1 Yb 0.54554 0.45446 0.75000 1.00000
  Yb2 Yb 0.45446 0.54554 0.25000 1.00000
  Fe1 Fe 0.83860 0.16140 0.55720 1.00000
  Fe2 Fe 0.16140 0.83860 0.44280 1.00000
  Fe3 Fe 0.16140 0.83860 0.05720 1.00000
  Fe4 Fe 0.83860 0.16140 0.94280 1.00000
  Ge1 Ge 0.73082 0.26918 0.25000 1.00000
  Ge2 Ge 0.26918 0.73082 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
Get direct link