Navigation

HEAS Data Platform · Materials Science Database

Cr4FeMo

Alexandria ALEX

Alex-ID: agm005477218 · Space group: F-43m (#216)

Basic Information

Formula
Cr4FeMo
Alex-ID
agm005477218
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
75.67
ų
Cell a
4.7477
Å
Cell b
4.7477
Å
Cell c
4.7477
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4FeMo
Cr
4.00 · 66.7%
Fe
1.00 · 16.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
0.1613
eV/atom
Corrected total energy
-56.8194
eV
Raw total energy
-56.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1589
Total magnetisation
3.4932
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CrFe3Mo2 Cr Mo

Computed at

2023-03-20 15:47:47.156460

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: agm005477218).

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 agm005477218
data_agm005477218
_cell_length_a     4.74768
_cell_length_b     4.74768
_cell_length_c     4.74768
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       75.67101
_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
  Cr1 Cr 0.62440 0.62440 0.12679 1.00000
  Cr2 Cr 0.62440 0.12679 0.62440 1.00000
  Cr3 Cr 0.62440 0.62440 0.62440 1.00000
  Cr4 Cr 0.12679 0.62440 0.62440 1.00000
  Fe1 Fe 0.25000 0.25000 0.25000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Get direct link