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Fe7Mo6

Traditional Materials TRA

MP-ID: mp-569594 · Space group: R-3m (#166)

Basic Information

Formula
Fe7Mo6
MP-ID
mp-569594
Elements
2
Sites
13
Density
9.6141
g/cm³
Volume
166.94
ų
Cell a
8.9407
Å
Cell b
8.9407
Å
Cell c
8.9407
Å
α Angle
30.88
°
β Angle
30.88
°
γ Angle
30.88
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.84 4.0696 2.5 (1,0,0)
25.73 3.4626 1.4 (2,1,1)
35.58 2.5231 8.2 (3,3,2)
37.80 2.3800 100.0 (1,0,-1)
39.31 2.2920 4.2 (2,1,0)
41.62 2.1701 77.1 (4,3,3)
42.50 2.1270 20.8 (4,4,4)
43.58 2.0770 36.8 (3,1,2)
43.58 2.0770 73.7 (3,2,1)
44.08 2.0545 29.1 (1,-1,1)
44.08 2.0545 14.5 (1,1,-1)
44.53 2.0348 8.9 (2,0,0)
44.82 2.0220 60.5 (4,4,3)
46.29 1.9614 16.6 (2,0,2)
46.29 1.9614 8.3 (2,2,0)
47.58 1.9112 38.7 (3,1,1)
50.03 1.8231 17.4 (4,3,2)
50.89 1.7943 15.8 (3,3,1)
51.56 1.7726 2.9 (5,4,4)
52.88 1.7313 5.9 (4,2,2)
53.88 1.7016 1.1 (5,5,5)
57.47 1.6036 2.2 (4,4,2)
58.17 1.5859 1.2 (5,4,3)
66.82 1.4001 1.9 (4,1,3)
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Energy Properties

Formation Energy/atom
0.00291
eV/atom
Energy/atom
-9.56356
eV/atom
Energy above Hull
0.0069
eV/atom
Uncorrected Energy
-9.5636
eV/atom
Volume/atom
12.84
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.9987
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.047910
μB/ų

Elastic Properties

KVRH
253.202
GPa
GVRH
109.706
GPa
Young's Modulus E
287.584
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.308
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.441
Lame λ
180.065
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.538
Element Family
N/A
Solute Fraction
0.462
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.844
Family
Fe-based Alloy
Matrix Element
Fe · 0.538

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-569594
Reference Citation

The crystal structure and related material properties of Fe7Mo6 were obtained from the Materials Project database (MP-ID: mp-569594, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe7Mo6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94064905
_cell_length_b   8.94064905
_cell_length_c   8.94064892
_cell_angle_alpha   30.87672398
_cell_angle_beta   30.87672398
_cell_angle_gamma   30.87672748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7Mo6
_chemical_formula_sum   'Fe7 Mo6'
_cell_volume   166.94251985
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.58913400  0.09151900  0.09151900  1.0
  Fe  Fe1  1  0.09151900  0.09151900  0.58913400  1.0
  Fe  Fe2  1  0.90848100  0.90848100  0.41086600  1.0
  Fe  Fe3  1  0.90848100  0.41086600  0.90848100  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.09151900  0.58913400  0.09151900  1.0
  Fe  Fe6  1  0.41086600  0.90848100  0.90848100  1.0
  Mo  Mo7  1  0.34655800  0.34655800  0.34655800  1.0
  Mo  Mo8  1  0.16589100  0.16589100  0.16589100  1.0
  Mo  Mo9  1  0.54930700  0.54930700  0.54930700  1.0
  Mo  Mo10  1  0.65344200  0.65344200  0.65344200  1.0
  Mo  Mo11  1  0.45069300  0.45069300  0.45069300  1.0
  Mo  Mo12  1  0.83410900  0.83410900  0.83410900  1.0
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