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V8FeMo3

Alexandria ALEX

Alex-ID: agm005963340 · Space group: P-3m1 (#164)

Basic Information

Formula
V8FeMo3
Alex-ID
agm005963340
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.19
ų
Cell a
5.0079
Å
Cell b
5.0078
Å
Cell c
7.7897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8FeMo3
V
8.00 · 66.7%
Fe
1.00 · 8.3%
Mo
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-113.3054
eV
Raw total energy
-113.3054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
13.2821
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

V9Fe2 V3Mo2 V4FeMo

Computed at

2023-09-12 22:57:23

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: agm005963340).

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 agm005963340
data_agm005963340
_cell_length_a     5.00791
_cell_length_b     5.00784
_cell_length_c     7.78968
_cell_angle_alpha  90.00081
_cell_angle_beta   89.99970
_cell_angle_gamma  119.99853
_cell_volume       169.18576
_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
  V1 V 0.33329 0.66669 0.94307 1.00000
  V2 V 0.17054 0.34099 0.23707 1.00000
  V3 V 0.65899 0.82945 0.23699 1.00000
  V4 V 0.66671 0.33331 0.05693 1.00000
  V5 V 0.34101 0.17055 0.76301 1.00000
  V6 V 0.82946 0.65901 0.76293 1.00000
  V7 V 0.82948 0.17056 0.76287 1.00000
  V8 V 0.17052 0.82944 0.23713 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.66664 0.33332 0.43952 1.00000
  Mo3 Mo 0.33336 0.66668 0.56048 1.00000
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