Navigation

HEAS Data Platform · Materials Science Database

VFeGe

Alexandria ALEX

Alex-ID: agm002245451 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
VFeGe
Alex-ID
agm002245451
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
156.51
ų
Cell a
3.8344
Å
Cell b
5.8835
Å
Cell c
6.9377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFeGe
Ge
4.00 · 33.3%
Fe
4.00 · 33.3%
V
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2089
eV/atom
Corrected total energy
-91.3011
eV
Raw total energy
-91.3011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.7784
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

V11Ge8 V2Fe3Ge2 Ge

Computed at

2023-03-27 05:51:04.374848

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: agm002245451).

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 agm002245451
data_agm002245451
_cell_length_a     3.83443
_cell_length_b     5.88349
_cell_length_c     6.93772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.51386
_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
  Ge1 Ge 0.25000 0.26159 0.09766 1.00000
  Ge2 Ge 0.25000 0.76159 0.40234 1.00000
  Ge3 Ge 0.75000 0.73841 0.90234 1.00000
  Ge4 Ge 0.75000 0.23841 0.59766 1.00000
  Fe1 Fe 0.25000 0.86445 0.07176 1.00000
  Fe2 Fe 0.25000 0.36445 0.42824 1.00000
  Fe3 Fe 0.75000 0.63555 0.57176 1.00000
  Fe4 Fe 0.75000 0.13555 0.92824 1.00000
  V1 V 0.75000 0.51445 0.22545 1.00000
  V2 V 0.25000 0.98555 0.72545 1.00000
  V3 V 0.75000 0.01445 0.27455 1.00000
  V4 V 0.25000 0.48555 0.77455 1.00000
Get direct link